Molecule SMILES: CC1OC2CC1(CO)C2
Rotational constants A, B, C (GHz): 2.37057, 1.57159, 1.22612
Dipole moment mu (Debye): 1.8566
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1108.9754
Zero-point vibrational energy (Hartree): 0.183083
Internal energy at 0 K (Hartree): -424.20434
Internal energy at 298.15 K (Hartree): -424.195766
Enthalpy at 298.15 K (Hartree): -424.194821
Free energy at 298.15 K (Hartree): -424.237273
Heat capacity at 298.15 K (cal/mol K): 33.766
Atomization energy at 0 K (kcal/mol): -1973.2033055181
Atomization energy at 298.15 K (kcal/mol): -1986.4870435391
Atomization enthalpy at 298.15 K (kcal/mol): -1998.341316058
Atomization free energy at 298.15 K (kcal/mol): -1830.987175794