Molecule SMILES: CC12CN1CC1OC21C
Rotational constants A, B, C (GHz): 2.22185, 2.06168, 1.37991
Dipole moment mu (Debye): 1.4189
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1014.9207
Zero-point vibrational energy (Hartree): 0.170674
Internal energy at 0 K (Hartree): -403.120387
Internal energy at 298.15 K (Hartree): -403.112189
Enthalpy at 298.15 K (Hartree): -403.111245
Free energy at 298.15 K (Hartree): -403.152392
Heat capacity at 298.15 K (cal/mol K): 32.891
Atomization energy at 0 K (kcal/mol): -1908.59372386
Atomization energy at 298.15 K (kcal/mol): -1921.2248525211
Atomization enthalpy at 298.15 K (kcal/mol): -1932.486756544
Atomization free energy at 298.15 K (kcal/mol): -1772.4286634231