Molecule SMILES: CCC([NH+]=CN)C([O-])=O
Rotational constants A, B, C (GHz): 2.34564, 1.30908, 0.90541
Dipole moment mu (Debye): 2.7748
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1306.5815
Zero-point vibrational energy (Hartree): 0.160321
Internal energy at 0 K (Hartree): -456.388451
Internal energy at 298.15 K (Hartree): -456.379312
Enthalpy at 298.15 K (Hartree): -456.378368
Free energy at 298.15 K (Hartree): -456.422888
Heat capacity at 298.15 K (cal/mol K): 33.665
Atomization energy at 0 K (kcal/mol): -1791.526272329
Atomization energy at 298.15 K (kcal/mol): -1802.6771072591
Atomization enthalpy at 298.15 K (kcal/mol): -1813.3460152771
Atomization free energy at 298.15 K (kcal/mol): -1663.008664075