Molecule SMILES: COC1(CC1)C1NC1
Rotational constants A, B, C (GHz): 2.86518, 1.91204, 1.39334
Dipole moment mu (Debye): 1.6987
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 957.8369
Zero-point vibrational energy (Hartree): 0.164954
Internal energy at 0 K (Hartree): -365.005503
Internal energy at 298.15 K (Hartree): -364.997155
Enthalpy at 298.15 K (Hartree): -364.996211
Free energy at 298.15 K (Hartree): -365.038186
Heat capacity at 298.15 K (cal/mol K): 31.199
Atomization energy at 0 K (kcal/mol): -1740.351030852
Atomization energy at 298.15 K (kcal/mol): -1751.99885291
Atomization enthalpy at 298.15 K (kcal/mol): -1762.668388437
Atomization free energy at 298.15 K (kcal/mol): -1613.738539922