Molecule SMILES: C1CC2C3NC3C2O1
Rotational constants A, B, C (GHz): 3.7197, 2.27288, 2.01326
Dipole moment mu (Debye): 2.4053
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 745.3287
Zero-point vibrational energy (Hartree): 0.145479
Internal energy at 0 K (Hartree): -363.81383
Internal energy at 298.15 K (Hartree): -363.807741
Enthalpy at 298.15 K (Hartree): -363.806797
Free energy at 298.15 K (Hartree): -363.843874
Heat capacity at 298.15 K (cal/mol K): 24.672
Atomization energy at 0 K (kcal/mol): -1620.417118209
Atomization energy at 298.15 K (kcal/mol): -1631.7053776101
Atomization enthalpy at 298.15 K (kcal/mol): -1641.188921127
Atomization free energy at 298.15 K (kcal/mol): -1505.5195928001