Molecule SMILES: CC1C(O)C1COC=N
Rotational constants A, B, C (GHz): 3.30642, 0.92293, 0.82211
Dipole moment mu (Debye): 5.2662
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1453.5625
Zero-point vibrational energy (Hartree): 0.169653
Internal energy at 0 K (Hartree): -440.259984
Internal energy at 298.15 K (Hartree): -440.250007
Enthalpy at 298.15 K (Hartree): -440.249063
Free energy at 298.15 K (Hartree): -440.295395
Heat capacity at 298.15 K (cal/mol K): 35.85
Atomization energy at 0 K (kcal/mol): -1859.51624497
Atomization energy at 298.15 K (kcal/mol): -1871.030407611
Atomization enthalpy at 298.15 K (kcal/mol): -1882.292311634
Atomization free energy at 298.15 K (kcal/mol): -1725.232456515