Molecule SMILES: CC1CCC2C3OC1C23
Rotational constants A, B, C (GHz): 2.77767, 1.71724, 1.32538
Dipole moment mu (Debye): 1.5552
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1042.8303
Zero-point vibrational energy (Hartree): 0.185023
Internal energy at 0 K (Hartree): -387.068348
Internal energy at 298.15 K (Hartree): -387.060839
Enthalpy at 298.15 K (Hartree): -387.059895
Free energy at 298.15 K (Hartree): -387.099903
Heat capacity at 298.15 K (cal/mol K): 30.934
Atomization energy at 0 K (kcal/mol): -2024.5429543531
Atomization energy at 298.15 K (kcal/mol): -2038.4956169681
Atomization enthalpy at 298.15 K (kcal/mol): -2050.350516996
Atomization free energy at 298.15 K (kcal/mol): -1881.7181408991