Molecule SMILES: C1C(CC1=O)OCC#N
Rotational constants A, B, C (GHz): 6.69794, 0.6622, 0.6407
Dipole moment mu (Debye): 3.0122
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1651.8361
Zero-point vibrational energy (Hartree): 0.121806
Internal energy at 0 K (Hartree): -437.886594
Internal energy at 298.15 K (Hartree): -437.877754
Enthalpy at 298.15 K (Hartree): -437.87681
Free energy at 298.15 K (Hartree): -437.921607
Heat capacity at 298.15 K (cal/mol K): 31.074
Atomization energy at 0 K (kcal/mol): -1625.8958992881
Atomization energy at 298.15 K (kcal/mol): -1634.569328686
Atomization enthalpy at 298.15 K (kcal/mol): -1643.459248689
Atomization free energy at 298.15 K (kcal/mol): -1518.1042857951