Molecule SMILES: N=C1CC(CO1)OC=O
Rotational constants A, B, C (GHz): 5.55842, 0.79443, 0.72045
Dipole moment mu (Debye): 2.2936
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1478.9508
Zero-point vibrational energy (Hartree): 0.124293
Internal energy at 0 K (Hartree): -475.060611
Internal energy at 298.15 K (Hartree): -475.052297
Enthalpy at 298.15 K (Hartree): -475.051353
Free energy at 298.15 K (Hartree): -475.095021
Heat capacity at 298.15 K (cal/mol K): 29.31
Atomization energy at 0 K (kcal/mol): -1598.417280178
Atomization energy at 298.15 K (kcal/mol): -1607.420151801
Atomization enthalpy at 298.15 K (kcal/mol): -1616.3100718041
Atomization free energy at 298.15 K (kcal/mol): -1489.991255086