Molecule SMILES: CC1(C)C2CC1O2
Rotational constants A, B, C (GHz): 4.21553, 2.90709, 2.1646
Dipole moment mu (Debye): 1.8593
Isotropic polarizability alpha (Bohr^3): 64.1
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 674.4208
Zero-point vibrational energy (Hartree): 0.147654
Internal energy at 0 K (Hartree): -309.649998
Internal energy at 298.15 K (Hartree): -309.64326
Enthalpy at 298.15 K (Hartree): -309.642316
Free energy at 298.15 K (Hartree): -309.680057
Heat capacity at 298.15 K (cal/mol K): 26.489
Atomization energy at 0 K (kcal/mol): -1570.063286013
Atomization energy at 298.15 K (kcal/mol): -1580.944292073
Atomization enthalpy at 298.15 K (kcal/mol): -1590.428463099
Atomization free energy at 298.15 K (kcal/mol): -1457.924917677