Molecule SMILES: CC1(COC1=O)C(N)=O
Rotational constants A, B, C (GHz): 2.33256, 1.51852, 1.29855
Dipole moment mu (Debye): 1.5564
Isotropic polarizability alpha (Bohr^3): 64.59
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1035.9103
Zero-point vibrational energy (Hartree): 0.123773
Internal energy at 0 K (Hartree): -475.086693
Internal energy at 298.15 K (Hartree): -475.077865
Enthalpy at 298.15 K (Hartree): -475.07692
Free energy at 298.15 K (Hartree): -475.120466
Heat capacity at 298.15 K (cal/mol K): 31.907
Atomization energy at 0 K (kcal/mol): -1614.7839699161
Atomization energy at 298.15 K (kcal/mol): -1623.464301913
Atomization enthalpy at 298.15 K (kcal/mol): -1632.353594407
Atomization free energy at 298.15 K (kcal/mol): -1505.958221591