Molecule SMILES: CCC1=CN(CC1)C=O
Rotational constants A, B, C (GHz): 3.59024, 0.91145, 0.7704
Dipole moment mu (Debye): 4.1043
Isotropic polarizability alpha (Bohr^3): 87.9
HOMO energy (Hartree): -0.2035
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1512.9008
Zero-point vibrational energy (Hartree): 0.171396
Internal energy at 0 K (Hartree): -403.195596
Internal energy at 298.15 K (Hartree): -403.186244
Enthalpy at 298.15 K (Hartree): -403.1853
Free energy at 298.15 K (Hartree): -403.230709
Heat capacity at 298.15 K (cal/mol K): 33.391
Atomization energy at 0 K (kcal/mol): -1955.7880482411
Atomization energy at 298.15 K (kcal/mol): -1967.695031516
Atomization enthalpy at 298.15 K (kcal/mol): -1978.956935539
Atomization free energy at 298.15 K (kcal/mol): -1821.573285776