Molecule SMILES: CC1(C)CC1C1CCO1
Rotational constants A, B, C (GHz): 3.55095, 1.03072, 0.93053
Dipole moment mu (Debye): 1.6155
Isotropic polarizability alpha (Bohr^3): 86.69
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1385.9452
Zero-point vibrational energy (Hartree): 0.204855
Internal energy at 0 K (Hartree): -388.267066
Internal energy at 298.15 K (Hartree): -388.257361
Enthalpy at 298.15 K (Hartree): -388.256417
Free energy at 298.15 K (Hartree): -388.30181
Heat capacity at 298.15 K (cal/mol K): 36.43
Atomization energy at 0 K (kcal/mol): -2148.8976679011
Atomization energy at 298.15 K (kcal/mol): -2163.2494262401
Atomization enthalpy at 298.15 K (kcal/mol): -2176.290318278
Atomization free energy at 298.15 K (kcal/mol): -1994.7030188761