Molecule SMILES: CC1OC2C1NC2=O
Rotational constants A, B, C (GHz): 3.92127, 1.77321, 1.66723
Dipole moment mu (Debye): 4.4194
Isotropic polarizability alpha (Bohr^3): 61.33
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 826.4147
Zero-point vibrational energy (Hartree): 0.119166
Internal energy at 0 K (Hartree): -399.792897
Internal energy at 298.15 K (Hartree): -399.785935
Enthalpy at 298.15 K (Hartree): -399.784991
Free energy at 298.15 K (Hartree): -399.824083
Heat capacity at 298.15 K (cal/mol K): 26.175
Atomization energy at 0 K (kcal/mol): -1470.948239463
Atomization energy at 298.15 K (kcal/mol): -1479.91095051
Atomization enthalpy at 298.15 K (kcal/mol): -1488.208502017
Atomization free energy at 298.15 K (kcal/mol): -1369.882267432