Molecule SMILES: COC1C2CC3N2C13C
Rotational constants A, B, C (GHz): 2.63684, 1.56018, 1.18325
Dipole moment mu (Debye): 1.4595
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1122.2979
Zero-point vibrational energy (Hartree): 0.17073
Internal energy at 0 K (Hartree): -403.087965
Internal energy at 298.15 K (Hartree): -403.079379
Enthalpy at 298.15 K (Hartree): -403.078435
Free energy at 298.15 K (Hartree): -403.121236
Heat capacity at 298.15 K (cal/mol K): 32.344
Atomization energy at 0 K (kcal/mol): -1888.2486270621
Atomization energy at 298.15 K (kcal/mol): -1900.6362822311
Atomization enthalpy at 298.15 K (kcal/mol): -1911.898186254
Atomization free energy at 298.15 K (kcal/mol): -1752.877993019