Molecule SMILES: O=CNCC1CCC1=O
Rotational constants A, B, C (GHz): 3.71654, 0.89415, 0.75494
Dipole moment mu (Debye): 3.6584
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1469.2098
Zero-point vibrational energy (Hartree): 0.14721
Internal energy at 0 K (Hartree): -439.121544
Internal energy at 298.15 K (Hartree): -439.112533
Enthalpy at 298.15 K (Hartree): -439.111589
Free energy at 298.15 K (Hartree): -439.15681
Heat capacity at 298.15 K (cal/mol K): 32.011
Atomization energy at 0 K (kcal/mol): -1772.986518924
Atomization energy at 298.15 K (kcal/mol): -1783.329749771
Atomization enthalpy at 298.15 K (kcal/mol): -1793.405661784
Atomization free energy at 298.15 K (kcal/mol): -1651.982703436