Molecule SMILES: CC1(CO)CC2CC2O1
Rotational constants A, B, C (GHz): 2.95282, 1.2947, 1.19692
Dipole moment mu (Debye): 2.3757
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1150.2244
Zero-point vibrational energy (Hartree): 0.182523
Internal energy at 0 K (Hartree): -424.21824
Internal energy at 298.15 K (Hartree): -424.209554
Enthalpy at 298.15 K (Hartree): -424.20861
Free energy at 298.15 K (Hartree): -424.251358
Heat capacity at 298.15 K (cal/mol K): 34.283
Atomization energy at 0 K (kcal/mol): -1981.9256806181
Atomization energy at 298.15 K (kcal/mol): -1995.1391376311
Atomization enthalpy at 298.15 K (kcal/mol): -2006.994037659
Atomization free energy at 298.15 K (kcal/mol): -1839.825640059