Molecule SMILES: CC12CC3OCCN1C23
Rotational constants A, B, C (GHz): 3.16365, 1.5923, 1.34288
Dipole moment mu (Debye): 1.1227
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1027.1405
Zero-point vibrational energy (Hartree): 0.173034
Internal energy at 0 K (Hartree): -403.106511
Internal energy at 298.15 K (Hartree): -403.099003
Enthalpy at 298.15 K (Hartree): -403.098059
Free energy at 298.15 K (Hartree): -403.138009
Heat capacity at 298.15 K (cal/mol K): 30.575
Atomization energy at 0 K (kcal/mol): -1899.8864089761
Atomization energy at 298.15 K (kcal/mol): -1912.950518847
Atomization enthalpy at 298.15 K (kcal/mol): -1924.21242287
Atomization free energy at 298.15 K (kcal/mol): -1763.403201476