Molecule SMILES: CC1C2(CC2)OC1(C)C
Rotational constants A, B, C (GHz): 2.42307, 1.3784, 1.17246
Dipole moment mu (Debye): 1.6056
Isotropic polarizability alpha (Bohr^3): 85.82
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1222.0781
Zero-point vibrational energy (Hartree): 0.203006
Internal energy at 0 K (Hartree): -388.276641
Internal energy at 298.15 K (Hartree): -388.266707
Enthalpy at 298.15 K (Hartree): -388.265763
Free energy at 298.15 K (Hartree): -388.311078
Heat capacity at 298.15 K (cal/mol K): 38.43
Atomization energy at 0 K (kcal/mol): -2154.906066576
Atomization energy at 298.15 K (kcal/mol): -2169.1141253541
Atomization enthalpy at 298.15 K (kcal/mol): -2182.155017392
Atomization free energy at 298.15 K (kcal/mol): -2000.5187722881