Molecule SMILES: CC1COC(=O)N1C=O
Rotational constants A, B, C (GHz): 2.35982, 1.64571, 1.09486
Dipole moment mu (Debye): 6.8158
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1089.4527
Zero-point vibrational energy (Hartree): 0.124334
Internal energy at 0 K (Hartree): -475.093566
Internal energy at 298.15 K (Hartree): -475.085226
Enthalpy at 298.15 K (Hartree): -475.084282
Free energy at 298.15 K (Hartree): -475.127012
Heat capacity at 298.15 K (cal/mol K): 29.652
Atomization energy at 0 K (kcal/mol): -1619.0968392731
Atomization energy at 298.15 K (kcal/mol): -1628.083395662
Atomization enthalpy at 298.15 K (kcal/mol): -1636.973315665
Atomization free energy at 298.15 K (kcal/mol): -1510.065895505