Molecule SMILES: CC1C2CCC1C1OC21
Rotational constants A, B, C (GHz): 2.64627, 1.72974, 1.55276
Dipole moment mu (Debye): 1.8487
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 985.4019
Zero-point vibrational energy (Hartree): 0.185917
Internal energy at 0 K (Hartree): -387.090586
Internal energy at 298.15 K (Hartree): -387.083425
Enthalpy at 298.15 K (Hartree): -387.082481
Free energy at 298.15 K (Hartree): -387.12161
Heat capacity at 298.15 K (cal/mol K): 30.292
Atomization energy at 0 K (kcal/mol): -2038.497499495
Atomization energy at 298.15 K (kcal/mol): -2052.6685352421
Atomization enthalpy at 298.15 K (kcal/mol): -2064.52343527
Atomization free energy at 298.15 K (kcal/mol): -1895.339478762