Molecule SMILES: OC1C=CCNCC1=O
Rotational constants A, B, C (GHz): 2.06644, 1.74903, 1.3286
Dipole moment mu (Debye): 3.3882
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1038.7044
Zero-point vibrational energy (Hartree): 0.148717
Internal energy at 0 K (Hartree): -439.081584
Internal energy at 298.15 K (Hartree): -439.073057
Enthalpy at 298.15 K (Hartree): -439.072113
Free energy at 298.15 K (Hartree): -439.114763
Heat capacity at 298.15 K (cal/mol K): 32.146
Atomization energy at 0 K (kcal/mol): -1747.9112592841
Atomization energy at 298.15 K (kcal/mol): -1758.5582044871
Atomization enthalpy at 298.15 K (kcal/mol): -1768.6341165
Atomization free energy at 298.15 K (kcal/mol): -1625.597832513