Molecule SMILES: CCC1NC(=O)C=C1
Rotational constants A, B, C (GHz): 4.31713, 1.41016, 1.12714
Dipole moment mu (Debye): 4.3518
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1058.1231
Zero-point vibrational energy (Hartree): 0.143072
Internal energy at 0 K (Hartree): -363.917673
Internal energy at 298.15 K (Hartree): -363.909881
Enthalpy at 298.15 K (Hartree): -363.908937
Free energy at 298.15 K (Hartree): -363.950011
Heat capacity at 298.15 K (cal/mol K): 28.907
Atomization energy at 0 K (kcal/mol): -1685.579535296
Atomization energy at 298.15 K (kcal/mol): -1695.79914687
Atomization enthalpy at 298.15 K (kcal/mol): -1705.282690387
Atomization free energy at 298.15 K (kcal/mol): -1572.121515533