Molecule SMILES: C1C2CC3OC=NC3C12
Rotational constants A, B, C (GHz): 3.01762, 1.84617, 1.50261
Dipole moment mu (Debye): 1.8172
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 916.4193
Zero-point vibrational energy (Hartree): 0.151681
Internal energy at 0 K (Hartree): -401.964884
Internal energy at 298.15 K (Hartree): -401.958319
Enthalpy at 298.15 K (Hartree): -401.957375
Free energy at 298.15 K (Hartree): -401.995879
Heat capacity at 298.15 K (cal/mol K): 26.815
Atomization energy at 0 K (kcal/mol): -1811.3568117471
Atomization energy at 298.15 K (kcal/mol): -1823.235557117
Atomization enthalpy at 298.15 K (kcal/mol): -1833.31146913
Atomization free energy at 298.15 K (kcal/mol): -1687.928928992