Molecule SMILES: CC1C2CC2(C)C1(C)O
Rotational constants A, B, C (GHz): 2.10113, 1.65317, 1.26741
Dipole moment mu (Debye): 1.0877
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1155.3984
Zero-point vibrational energy (Hartree): 0.203454
Internal energy at 0 K (Hartree): -388.274749
Internal energy at 298.15 K (Hartree): -388.264734
Enthalpy at 298.15 K (Hartree): -388.26379
Free energy at 298.15 K (Hartree): -388.308399
Heat capacity at 298.15 K (cal/mol K): 39.141
Atomization energy at 0 K (kcal/mol): -2153.7188195481
Atomization energy at 298.15 K (kcal/mol): -2167.8760500971
Atomization enthalpy at 298.15 K (kcal/mol): -2180.916942135
Atomization free energy at 298.15 K (kcal/mol): -1998.8376756771