Molecule SMILES: CC1(CC1CO)C=O
Rotational constants A, B, C (GHz): 4.39814, 1.10235, 1.04245
Dipole moment mu (Debye): 3.0795
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1166.8358
Zero-point vibrational energy (Hartree): 0.151405
Internal energy at 0 K (Hartree): -384.936376
Internal energy at 298.15 K (Hartree): -384.927245
Enthalpy at 298.15 K (Hartree): -384.926301
Free energy at 298.15 K (Hartree): -384.97029
Heat capacity at 298.15 K (cal/mol K): 32.463
Atomization energy at 0 K (kcal/mol): -1709.2441547041
Atomization energy at 298.15 K (kcal/mol): -1719.5120844711
Atomization enthalpy at 298.15 K (kcal/mol): -1729.588623993
Atomization free energy at 298.15 K (kcal/mol): -1590.141691486