Molecule SMILES: CC12N=COC1C2O
Rotational constants A, B, C (GHz): 2.91565, 2.4259, 1.90231
Dipole moment mu (Debye): 1.203
Isotropic polarizability alpha (Bohr^3): 60.16
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 763.2945
Zero-point vibrational energy (Hartree): 0.118626
Internal energy at 0 K (Hartree): -399.788204
Internal energy at 298.15 K (Hartree): -399.780874
Enthalpy at 298.15 K (Hartree): -399.77993
Free energy at 298.15 K (Hartree): -399.819568
Heat capacity at 298.15 K (cal/mol K): 27.124
Atomization energy at 0 K (kcal/mol): -1468.003339726
Atomization energy at 298.15 K (kcal/mol): -1476.735127461
Atomization enthalpy at 298.15 K (kcal/mol): -1485.032678968
Atomization free energy at 298.15 K (kcal/mol): -1367.049064297