Molecule SMILES: CC1N2C3C(O)C3C12C
Rotational constants A, B, C (GHz): 2.3641, 1.64118, 1.24043
Dipole moment mu (Debye): 1.0753
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1101.3277
Zero-point vibrational energy (Hartree): 0.169161
Internal energy at 0 K (Hartree): -403.042937
Internal energy at 298.15 K (Hartree): -403.033897
Enthalpy at 298.15 K (Hartree): -403.032953
Free energy at 298.15 K (Hartree): -403.076201
Heat capacity at 298.15 K (cal/mol K): 34.916
Atomization energy at 0 K (kcal/mol): -1859.99315181
Atomization energy at 298.15 K (kcal/mol): -1872.0959178931
Atomization enthalpy at 298.15 K (kcal/mol): -1883.357821916
Atomization free energy at 298.15 K (kcal/mol): -1724.618125204