Molecule SMILES: CN1C2C1C1OC2C1=O
Rotational constants A, B, C (GHz): 3.16689, 1.55195, 1.32043
Dipole moment mu (Debye): 3.9302
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 989.4289
Zero-point vibrational energy (Hartree): 0.124008
Internal energy at 0 K (Hartree): -437.818823
Internal energy at 298.15 K (Hartree): -437.811697
Enthalpy at 298.15 K (Hartree): -437.810753
Free energy at 298.15 K (Hartree): -437.850195
Heat capacity at 298.15 K (cal/mol K): 28.168
Atomization energy at 0 K (kcal/mol): -1583.3689868491
Atomization energy at 298.15 K (kcal/mol): -1593.117966673
Atomization enthalpy at 298.15 K (kcal/mol): -1602.007886676
Atomization free energy at 298.15 K (kcal/mol): -1473.292613087