Molecule SMILES: CC1(C)CC1(C)C1CO1
Rotational constants A, B, C (GHz): 2.64532, 1.27065, 1.02376
Dipole moment mu (Debye): 1.7923
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3348
Electronic spatial extent r2 (Bohr^2): 1280.6323
Zero-point vibrational energy (Hartree): 0.203249
Internal energy at 0 K (Hartree): -388.262395
Internal energy at 298.15 K (Hartree): -388.252204
Enthalpy at 298.15 K (Hartree): -388.251259
Free energy at 298.15 K (Hartree): -388.296991
Heat capacity at 298.15 K (cal/mol K): 38.582
Atomization energy at 0 K (kcal/mol): -2145.9665733621
Atomization energy at 298.15 K (kcal/mol): -2160.0133623271
Atomization enthalpy at 298.15 K (kcal/mol): -2173.053626856
Atomization free energy at 298.15 K (kcal/mol): -1991.6790530051