Molecule SMILES: OC1C2C3N2C1C31CO1
Rotational constants A, B, C (GHz): 2.80672, 1.89232, 1.40764
Dipole moment mu (Debye): 1.7846
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 918.2832
Zero-point vibrational energy (Hartree): 0.125048
Internal energy at 0 K (Hartree): -437.794698
Internal energy at 298.15 K (Hartree): -437.787796
Enthalpy at 298.15 K (Hartree): -437.786852
Free energy at 298.15 K (Hartree): -437.82581
Heat capacity at 298.15 K (cal/mol K): 27.703
Atomization energy at 0 K (kcal/mol): -1568.230332224
Atomization energy at 298.15 K (kcal/mol): -1578.1198740641
Atomization enthalpy at 298.15 K (kcal/mol): -1587.009794067
Atomization free energy at 298.15 K (kcal/mol): -1457.990806122