Molecule SMILES: CC1C(O)C2N=COC12
Rotational constants A, B, C (GHz): 2.4017, 1.87585, 1.45586
Dipole moment mu (Debye): 1.9517
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 958.5087
Zero-point vibrational energy (Hartree): 0.149146
Internal energy at 0 K (Hartree): -439.087112
Internal energy at 298.15 K (Hartree): -439.0793
Enthalpy at 298.15 K (Hartree): -439.078356
Free energy at 298.15 K (Hartree): -439.119557
Heat capacity at 298.15 K (cal/mol K): 30.025
Atomization energy at 0 K (kcal/mol): -1751.380129036
Atomization energy at 298.15 K (kcal/mol): -1762.475743174
Atomization enthalpy at 298.15 K (kcal/mol): -1772.551655187
Atomization free energy at 298.15 K (kcal/mol): -1628.606110659