Molecule SMILES: CCC1CC=CN1C=O
Rotational constants A, B, C (GHz): 2.44145, 1.2666, 0.89334
Dipole moment mu (Debye): 4.0138
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1329.4617
Zero-point vibrational energy (Hartree): 0.171443
Internal energy at 0 K (Hartree): -403.192704
Internal energy at 298.15 K (Hartree): -403.183678
Enthalpy at 298.15 K (Hartree): -403.182734
Free energy at 298.15 K (Hartree): -403.226965
Heat capacity at 298.15 K (cal/mol K): 33.186
Atomization energy at 0 K (kcal/mol): -1953.9732922131
Atomization energy at 298.15 K (kcal/mol): -1966.0848434221
Atomization enthalpy at 298.15 K (kcal/mol): -1977.346747445
Atomization free energy at 298.15 K (kcal/mol): -1819.2238920801