Molecule SMILES: CC1(C)CC(O)C1CO
Rotational constants A, B, C (GHz): 2.30309, 1.26896, 1.01955
Dipole moment mu (Debye): 3.1445
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1296.4991
Zero-point vibrational energy (Hartree): 0.204341
Internal energy at 0 K (Hartree): -425.416714
Internal energy at 298.15 K (Hartree): -425.406516
Enthalpy at 298.15 K (Hartree): -425.405571
Free energy at 298.15 K (Hartree): -425.451027
Heat capacity at 298.15 K (cal/mol K): 39.251
Atomization energy at 0 K (kcal/mol): -2106.1272819701
Atomization energy at 298.15 K (kcal/mol): -2120.1690508631
Atomization enthalpy at 298.15 K (kcal/mol): -2133.2093153921
Atomization free energy at 298.15 K (kcal/mol): -1951.4061528941