Molecule SMILES: CCCC12CC1(C)OC2
Rotational constants A, B, C (GHz): 3.2829, 0.89735, 0.81929
Dipole moment mu (Debye): 1.8035
Isotropic polarizability alpha (Bohr^3): 86.68
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1549.1528
Zero-point vibrational energy (Hartree): 0.204101
Internal energy at 0 K (Hartree): -388.263906
Internal energy at 298.15 K (Hartree): -388.253946
Enthalpy at 298.15 K (Hartree): -388.253002
Free energy at 298.15 K (Hartree): -388.299052
Heat capacity at 298.15 K (cal/mol K): 37.137
Atomization energy at 0 K (kcal/mol): -2146.9147394611
Atomization energy at 298.15 K (kcal/mol): -2161.1064830051
Atomization enthalpy at 298.15 K (kcal/mol): -2174.147375043
Atomization free energy at 298.15 K (kcal/mol): -1992.9723490541