Molecule SMILES: CC1(CCCC1)CC=O
Rotational constants A, B, C (GHz): 3.27309, 0.94373, 0.92543
Dipole moment mu (Debye): 2.9305
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1403.4452
Zero-point vibrational energy (Hartree): 0.205501
Internal energy at 0 K (Hartree): -388.321709
Internal energy at 298.15 K (Hartree): -388.312077
Enthalpy at 298.15 K (Hartree): -388.311133
Free energy at 298.15 K (Hartree): -388.357308
Heat capacity at 298.15 K (cal/mol K): 36.021
Atomization energy at 0 K (kcal/mol): -2183.186642188
Atomization energy at 298.15 K (kcal/mol): -2197.584208684
Atomization enthalpy at 298.15 K (kcal/mol): -2210.625100722
Atomization free energy at 298.15 K (kcal/mol): -2029.528513358