Molecule SMILES: CCC(=N)NC(=O)CO
Rotational constants A, B, C (GHz): 5.15089, 0.70942, 0.63083
Dipole moment mu (Debye): 4.0965
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1754.5664
Zero-point vibrational energy (Hartree): 0.157973
Internal energy at 0 K (Hartree): -456.386412
Internal energy at 298.15 K (Hartree): -456.376205
Enthalpy at 298.15 K (Hartree): -456.375261
Free energy at 298.15 K (Hartree): -456.422637
Heat capacity at 298.15 K (cal/mol K): 35.789
Atomization energy at 0 K (kcal/mol): -1790.246781478
Atomization energy at 298.15 K (kcal/mol): -1800.7274367961
Atomization enthalpy at 298.15 K (kcal/mol): -1811.396344814
Atomization free energy at 298.15 K (kcal/mol): -1662.851159316