Molecule SMILES: CC1CC(C)(C1)OC=O
Rotational constants A, B, C (GHz): 3.77193, 0.89797, 0.85466
Dipole moment mu (Debye): 4.3526
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1441.8721
Zero-point vibrational energy (Hartree): 0.180109
Internal energy at 0 K (Hartree): -424.249527
Internal energy at 298.15 K (Hartree): -424.239752
Enthalpy at 298.15 K (Hartree): -424.238808
Free energy at 298.15 K (Hartree): -424.284286
Heat capacity at 298.15 K (cal/mol K): 36.087
Atomization energy at 0 K (kcal/mol): -2001.5585547011
Atomization energy at 298.15 K (kcal/mol): -2014.0886544131
Atomization enthalpy at 298.15 K (kcal/mol): -2025.943554441
Atomization free energy at 298.15 K (kcal/mol): -1860.4882564111