Molecule SMILES: CC1CC=CCN1C=O
Rotational constants A, B, C (GHz): 2.19155, 1.60045, 1.01663
Dipole moment mu (Debye): 3.9882
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1199.2741
Zero-point vibrational energy (Hartree): 0.172545
Internal energy at 0 K (Hartree): -403.189931
Internal energy at 298.15 K (Hartree): -403.181435
Enthalpy at 298.15 K (Hartree): -403.180491
Free energy at 298.15 K (Hartree): -403.223177
Heat capacity at 298.15 K (cal/mol K): 32.542
Atomization energy at 0 K (kcal/mol): -1952.2332097561
Atomization energy at 298.15 K (kcal/mol): -1964.6773407351
Atomization enthalpy at 298.15 K (kcal/mol): -1975.939244758
Atomization free energy at 298.15 K (kcal/mol): -1816.8468879881