Molecule SMILES: CC1C(C)C1(C)C1CO1
Rotational constants A, B, C (GHz): 2.40969, 1.16191, 1.12131
Dipole moment mu (Debye): 1.6438
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1298.3969
Zero-point vibrational energy (Hartree): 0.203488
Internal energy at 0 K (Hartree): -388.264084
Internal energy at 298.15 K (Hartree): -388.253675
Enthalpy at 298.15 K (Hartree): -388.252731
Free energy at 298.15 K (Hartree): -388.299139
Heat capacity at 298.15 K (cal/mol K): 38.389
Atomization energy at 0 K (kcal/mol): -2147.0264360631
Atomization energy at 298.15 K (kcal/mol): -2160.9364280661
Atomization enthalpy at 298.15 K (kcal/mol): -2173.977320104
Atomization free energy at 298.15 K (kcal/mol): -1993.0269423371