Molecule SMILES: CC1CC1C1CC(C)O1
Rotational constants A, B, C (GHz): 3.04293, 1.04117, 0.99214
Dipole moment mu (Debye): 1.571
Isotropic polarizability alpha (Bohr^3): 86.39
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1372.1397
Zero-point vibrational energy (Hartree): 0.205114
Internal energy at 0 K (Hartree): -388.271612
Internal energy at 298.15 K (Hartree): -388.262014
Enthalpy at 298.15 K (Hartree): -388.26107
Free energy at 298.15 K (Hartree): -388.30647
Heat capacity at 298.15 K (cal/mol K): 36.227
Atomization energy at 0 K (kcal/mol): -2151.7503238151
Atomization energy at 298.15 K (kcal/mol): -2166.1692256171
Atomization enthalpy at 298.15 K (kcal/mol): -2179.210117655
Atomization free energy at 298.15 K (kcal/mol): -1997.6272108161