Molecule SMILES: CC1NC1C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.37312, 1.32358, 1.13955
Dipole moment mu (Debye): 1.5577
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1165.8272
Zero-point vibrational energy (Hartree): 0.145799
Internal energy at 0 K (Hartree): -439.044016
Internal energy at 298.15 K (Hartree): -439.035063
Enthalpy at 298.15 K (Hartree): -439.034119
Free energy at 298.15 K (Hartree): -439.078125
Heat capacity at 298.15 K (cal/mol K): 32.734
Atomization energy at 0 K (kcal/mol): -1724.337001172
Atomization energy at 298.15 K (kcal/mol): -1734.716627541
Atomization enthalpy at 298.15 K (kcal/mol): -1744.792539554
Atomization free energy at 298.15 K (kcal/mol): -1602.607157771