Molecule SMILES: CC1(CO1)C(=N)OC=O
Rotational constants A, B, C (GHz): 2.51572, 1.2524, 1.06982
Dipole moment mu (Debye): 2.7961
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.2856
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1169.7783
Zero-point vibrational energy (Hartree): 0.121174
Internal energy at 0 K (Hartree): -475.021979
Internal energy at 298.15 K (Hartree): -475.012676
Enthalpy at 298.15 K (Hartree): -475.011732
Free energy at 298.15 K (Hartree): -475.057144
Heat capacity at 298.15 K (cal/mol K): 32.251
Atomization energy at 0 K (kcal/mol): -1574.17535249
Atomization energy at 298.15 K (kcal/mol): -1582.557617712
Atomization enthalpy at 298.15 K (kcal/mol): -1591.447537715
Atomization free energy at 298.15 K (kcal/mol): -1466.2230966931