Molecule SMILES: CC1(C)C2CC1(CO)O2
Rotational constants A, B, C (GHz): 2.59064, 1.29616, 1.24395
Dipole moment mu (Debye): 2.2029
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1163.7308
Zero-point vibrational energy (Hartree): 0.180485
Internal energy at 0 K (Hartree): -424.159295
Internal energy at 298.15 K (Hartree): -424.149926
Enthalpy at 298.15 K (Hartree): -424.148982
Free energy at 298.15 K (Hartree): -424.192991
Heat capacity at 298.15 K (cal/mol K): 36.103
Atomization energy at 0 K (kcal/mol): -1944.9371626131
Atomization energy at 298.15 K (kcal/mol): -1957.7220309791
Atomization enthalpy at 298.15 K (kcal/mol): -1969.576931007
Atomization free energy at 298.15 K (kcal/mol): -1803.1998222561