Molecule SMILES: COC1C2C(C)N2C1=O
Rotational constants A, B, C (GHz): 2.40262, 1.4703, 1.26165
Dipole moment mu (Debye): 2.9526
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1097.8225
Zero-point vibrational energy (Hartree): 0.146073
Internal energy at 0 K (Hartree): -439.051259
Internal energy at 298.15 K (Hartree): -439.042301
Enthalpy at 298.15 K (Hartree): -439.041357
Free energy at 298.15 K (Hartree): -439.085057
Heat capacity at 298.15 K (cal/mol K): 32.408
Atomization energy at 0 K (kcal/mol): -1728.8820488591
Atomization energy at 298.15 K (kcal/mol): -1739.258537683
Atomization enthalpy at 298.15 K (kcal/mol): -1749.334449696
Atomization free energy at 298.15 K (kcal/mol): -1606.9570501591