Molecule SMILES: CCC12CCC1C2(C)O
Rotational constants A, B, C (GHz): 2.00942, 1.56571, 1.18308
Dipole moment mu (Debye): 1.194
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1210.5008
Zero-point vibrational energy (Hartree): 0.204178
Internal energy at 0 K (Hartree): -388.268215
Internal energy at 298.15 K (Hartree): -388.258307
Enthalpy at 298.15 K (Hartree): -388.257362
Free energy at 298.15 K (Hartree): -388.302514
Heat capacity at 298.15 K (cal/mol K): 38.194
Atomization energy at 0 K (kcal/mol): -2149.6186757421
Atomization energy at 298.15 K (kcal/mol): -2163.8430497541
Atomization enthalpy at 298.15 K (kcal/mol): -2176.883314283
Atomization free energy at 298.15 K (kcal/mol): -1995.144785212