Molecule SMILES: CN1C2C3C(O)C3C12C
Rotational constants A, B, C (GHz): 2.39077, 1.64449, 1.26883
Dipole moment mu (Debye): 1.6086
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1088.588
Zero-point vibrational energy (Hartree): 0.168297
Internal energy at 0 K (Hartree): -403.03868
Internal energy at 298.15 K (Hartree): -403.029264
Enthalpy at 298.15 K (Hartree): -403.02832
Free energy at 298.15 K (Hartree): -403.073057
Heat capacity at 298.15 K (cal/mol K): 35.299
Atomization energy at 0 K (kcal/mol): -1857.321845997
Atomization energy at 298.15 K (kcal/mol): -1869.1886686961
Atomization enthalpy at 298.15 K (kcal/mol): -1880.450572719
Atomization free energy at 298.15 K (kcal/mol): -1722.645236908