Molecule SMILES: CC12CC3(O)C1NC23
Rotational constants A, B, C (GHz): 3.8875, 2.06694, 1.62727
Dipole moment mu (Debye): 2.0135
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 824.7398
Zero-point vibrational energy (Hartree): 0.142108
Internal energy at 0 K (Hartree): -363.771548
Internal energy at 298.15 K (Hartree): -363.764436
Enthalpy at 298.15 K (Hartree): -363.763491
Free energy at 298.15 K (Hartree): -363.80222
Heat capacity at 298.15 K (cal/mol K): 28.383
Atomization energy at 0 K (kcal/mol): -1593.884782671
Atomization energy at 298.15 K (kcal/mol): -1604.531100365
Atomization enthalpy at 298.15 K (kcal/mol): -1614.014016373
Atomization free energy at 298.15 K (kcal/mol): -1479.381332914