Molecule SMILES: CC12CC3NC1C3O2
Rotational constants A, B, C (GHz): 3.78235, 2.24074, 2.10275
Dipole moment mu (Debye): 1.6771
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 742.3663
Zero-point vibrational energy (Hartree): 0.144194
Internal energy at 0 K (Hartree): -363.813655
Internal energy at 298.15 K (Hartree): -363.807498
Enthalpy at 298.15 K (Hartree): -363.806554
Free energy at 298.15 K (Hartree): -363.843497
Heat capacity at 298.15 K (cal/mol K): 25.561
Atomization energy at 0 K (kcal/mol): -1620.307304134
Atomization energy at 298.15 K (kcal/mol): -1631.5528929231
Atomization enthalpy at 298.15 K (kcal/mol): -1641.03643644
Atomization free energy at 298.15 K (kcal/mol): -1505.2830219071