Molecule SMILES: CC12CC3NC3C1C2O
Rotational constants A, B, C (GHz): 2.50365, 1.73581, 1.38853
Dipole moment mu (Debye): 3.4665
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1021.5698
Zero-point vibrational energy (Hartree): 0.172666
Internal energy at 0 K (Hartree): -403.118499
Internal energy at 298.15 K (Hartree): -403.110773
Enthalpy at 298.15 K (Hartree): -403.109828
Free energy at 298.15 K (Hartree): -403.150154
Heat capacity at 298.15 K (cal/mol K): 31.788
Atomization energy at 0 K (kcal/mol): -1907.408986868
Atomization energy at 298.15 K (kcal/mol): -1920.3362997771
Atomization enthalpy at 298.15 K (kcal/mol): -1931.597576291
Atomization free energy at 298.15 K (kcal/mol): -1771.024298281