Molecule SMILES: CC1COC2C1NC2=O
Rotational constants A, B, C (GHz): 3.54501, 1.34283, 1.15526
Dipole moment mu (Debye): 4.5204
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1088.2894
Zero-point vibrational energy (Hartree): 0.148966
Internal energy at 0 K (Hartree): -439.111961
Internal energy at 298.15 K (Hartree): -439.104021
Enthalpy at 298.15 K (Hartree): -439.103076
Free energy at 298.15 K (Hartree): -439.144553
Heat capacity at 298.15 K (cal/mol K): 30.293
Atomization energy at 0 K (kcal/mol): -1766.9731001771
Atomization energy at 298.15 K (kcal/mol): -1777.988393163
Atomization enthalpy at 298.15 K (kcal/mol): -1788.063677667
Atomization free energy at 298.15 K (kcal/mol): -1644.291325623