Molecule SMILES: CC1N(CCC1=O)C=O
Rotational constants A, B, C (GHz): 2.99842, 1.22986, 0.95772
Dipole moment mu (Debye): 1.3908
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1217.1963
Zero-point vibrational energy (Hartree): 0.147277
Internal energy at 0 K (Hartree): -439.144074
Internal energy at 298.15 K (Hartree): -439.135227
Enthalpy at 298.15 K (Hartree): -439.134282
Free energy at 298.15 K (Hartree): -439.178466
Heat capacity at 298.15 K (cal/mol K): 31.847
Atomization energy at 0 K (kcal/mol): -1787.124296694
Atomization energy at 298.15 K (kcal/mol): -1797.570439017
Atomization enthalpy at 298.15 K (kcal/mol): -1807.645723521
Atomization free energy at 298.15 K (kcal/mol): -1665.5720383401