Molecule SMILES: COC1(C)C2NC1C2=O
Rotational constants A, B, C (GHz): 3.15632, 1.42795, 1.12999
Dipole moment mu (Debye): 1.7377
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1093.3515
Zero-point vibrational energy (Hartree): 0.145905
Internal energy at 0 K (Hartree): -439.009618
Internal energy at 298.15 K (Hartree): -439.000947
Enthalpy at 298.15 K (Hartree): -439.000003
Free energy at 298.15 K (Hartree): -439.043129
Heat capacity at 298.15 K (cal/mol K): 32.621
Atomization energy at 0 K (kcal/mol): -1702.75194659
Atomization energy at 298.15 K (kcal/mol): -1713.3085304971
Atomization enthalpy at 298.15 K (kcal/mol): -1723.38444251
Atomization free energy at 298.15 K (kcal/mol): -1580.6468528071