Molecule SMILES: CC1C2COC=NC12
Rotational constants A, B, C (GHz): 3.04925, 2.18919, 1.98025
Dipole moment mu (Debye): 2.1128
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 789.406
Zero-point vibrational energy (Hartree): 0.144306
Internal energy at 0 K (Hartree): -363.860338
Internal energy at 298.15 K (Hartree): -363.853213
Enthalpy at 298.15 K (Hartree): -363.852269
Free energy at 298.15 K (Hartree): -363.891666
Heat capacity at 298.15 K (cal/mol K): 26.817
Atomization energy at 0 K (kcal/mol): -1649.6013067811
Atomization energy at 298.15 K (kcal/mol): -1660.239466858
Atomization enthalpy at 298.15 K (kcal/mol): -1669.723010375
Atomization free energy at 298.15 K (kcal/mol): -1535.509502928