Molecule SMILES: CC12CC1OCC1CN21
Rotational constants A, B, C (GHz): 2.43733, 1.9018, 1.34867
Dipole moment mu (Debye): 1.287
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1018.2121
Zero-point vibrational energy (Hartree): 0.172055
Internal energy at 0 K (Hartree): -403.097571
Internal energy at 298.15 K (Hartree): -403.089874
Enthalpy at 298.15 K (Hartree): -403.08893
Free energy at 298.15 K (Hartree): -403.129092
Heat capacity at 298.15 K (cal/mol K): 31.677
Atomization energy at 0 K (kcal/mol): -1894.2764785161
Atomization energy at 298.15 K (kcal/mol): -1907.221989186
Atomization enthalpy at 298.15 K (kcal/mol): -1918.483893209
Atomization free energy at 298.15 K (kcal/mol): -1757.807703723