Molecule SMILES: CC12OC1C1C3CC1C23
Rotational constants A, B, C (GHz): 3.71051, 1.57984, 1.3995
Dipole moment mu (Debye): 1.8494
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 983.6803
Zero-point vibrational energy (Hartree): 0.160679
Internal energy at 0 K (Hartree): -385.827088
Internal energy at 298.15 K (Hartree): -385.820239
Enthalpy at 298.15 K (Hartree): -385.819295
Free energy at 298.15 K (Hartree): -385.857901
Heat capacity at 298.15 K (cal/mol K): 28.753
Atomization energy at 0 K (kcal/mol): -1873.4927529271
Atomization energy at 298.15 K (kcal/mol): -1886.082465994
Atomization enthalpy at 298.15 K (kcal/mol): -1896.751374012
Atomization free energy at 298.15 K (kcal/mol): -1743.573289567