Molecule SMILES: COC1C(C)C2CC12C
Rotational constants A, B, C (GHz): 2.1567, 1.51375, 1.06673
Dipole moment mu (Debye): 1.0332
Isotropic polarizability alpha (Bohr^3): 86.5
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1259.4888
Zero-point vibrational energy (Hartree): 0.204188
Internal energy at 0 K (Hartree): -388.261427
Internal energy at 298.15 K (Hartree): -388.251429
Enthalpy at 298.15 K (Hartree): -388.250485
Free energy at 298.15 K (Hartree): -388.295903
Heat capacity at 298.15 K (cal/mol K): 37.425
Atomization energy at 0 K (kcal/mol): -2145.3591446501
Atomization energy at 298.15 K (kcal/mol): -2159.527042852
Atomization enthalpy at 298.15 K (kcal/mol): -2172.56793489
Atomization free energy at 298.15 K (kcal/mol): -1990.996323213