Molecule SMILES: CC1CN1C12CC1OC2
Rotational constants A, B, C (GHz): 3.37235, 1.19935, 1.11368
Dipole moment mu (Debye): 2.5704
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1180.2974
Zero-point vibrational energy (Hartree): 0.170047
Internal energy at 0 K (Hartree): -403.063062
Internal energy at 298.15 K (Hartree): -403.054564
Enthalpy at 298.15 K (Hartree): -403.05362
Free energy at 298.15 K (Hartree): -403.096619
Heat capacity at 298.15 K (cal/mol K): 32.698
Atomization energy at 0 K (kcal/mol): -1872.621770435
Atomization energy at 298.15 K (kcal/mol): -1885.0646463961
Atomization enthalpy at 298.15 K (kcal/mol): -1896.326550419
Atomization free energy at 298.15 K (kcal/mol): -1737.430603966