Molecule SMILES: CC1CC2C1CC2(C)O
Rotational constants A, B, C (GHz): 3.13734, 1.17172, 1.12415
Dipole moment mu (Debye): 1.2734
Isotropic polarizability alpha (Bohr^3): 85.48
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1250.1617
Zero-point vibrational energy (Hartree): 0.204929
Internal energy at 0 K (Hartree): -388.273927
Internal energy at 298.15 K (Hartree): -388.264606
Enthalpy at 298.15 K (Hartree): -388.263662
Free energy at 298.15 K (Hartree): -388.307377
Heat capacity at 298.15 K (cal/mol K): 36.994
Atomization energy at 0 K (kcal/mol): -2153.2030071501
Atomization energy at 298.15 K (kcal/mol): -2167.7957289451
Atomization enthalpy at 298.15 K (kcal/mol): -2180.836620983
Atomization free energy at 298.15 K (kcal/mol): -1998.196361479