Molecule SMILES: O=CNCC1(CN1)C=O
Rotational constants A, B, C (GHz): 2.38304, 1.37854, 1.01738
Dipole moment mu (Debye): 1.9579
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1170.7303
Zero-point vibrational energy (Hartree): 0.135523
Internal energy at 0 K (Hartree): -455.154048
Internal energy at 298.15 K (Hartree): -455.145057
Enthalpy at 298.15 K (Hartree): -455.144113
Free energy at 298.15 K (Hartree): -455.188353
Heat capacity at 298.15 K (cal/mol K): 32.046
Atomization energy at 0 K (kcal/mol): -1644.778900116
Atomization energy at 298.15 K (kcal/mol): -1654.2455008901
Atomization enthalpy at 298.15 K (kcal/mol): -1663.728416898
Atomization free energy at 298.15 K (kcal/mol): -1529.5494224461