Molecule SMILES: C1CC2C3NC3C2CO1
Rotational constants A, B, C (GHz): 3.28709, 1.50674, 1.25038
Dipole moment mu (Debye): 2.6255
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1046.5702
Zero-point vibrational energy (Hartree): 0.174583
Internal energy at 0 K (Hartree): -403.098294
Internal energy at 298.15 K (Hartree): -403.091056
Enthalpy at 298.15 K (Hartree): -403.090112
Free energy at 298.15 K (Hartree): -403.129962
Heat capacity at 298.15 K (cal/mol K): 29.36
Atomization energy at 0 K (kcal/mol): -1894.730167523
Atomization energy at 298.15 K (kcal/mol): -1907.963704824
Atomization enthalpy at 298.15 K (kcal/mol): -1919.225608847
Atomization free energy at 298.15 K (kcal/mol): -1758.353636553