Molecule SMILES: COC12CC1N1CC21C
Rotational constants A, B, C (GHz): 2.82599, 1.54786, 1.16727
Dipole moment mu (Debye): 1.7831
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1116.8128
Zero-point vibrational energy (Hartree): 0.169102
Internal energy at 0 K (Hartree): -403.047578
Internal energy at 298.15 K (Hartree): -403.038748
Enthalpy at 298.15 K (Hartree): -403.037804
Free energy at 298.15 K (Hartree): -403.080839
Heat capacity at 298.15 K (cal/mol K): 34.036
Atomization energy at 0 K (kcal/mol): -1862.905421079
Atomization energy at 298.15 K (kcal/mol): -1875.139964052
Atomization enthalpy at 298.15 K (kcal/mol): -1886.401868075
Atomization free energy at 298.15 K (kcal/mol): -1727.528511946