Molecule SMILES: CC1CC11OC(=N)C=C1
Rotational constants A, B, C (GHz): 3.2737, 1.28758, 1.06988
Dipole moment mu (Debye): 4.0641
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1169.4236
Zero-point vibrational energy (Hartree): 0.147909
Internal energy at 0 K (Hartree): -401.962037
Internal energy at 298.15 K (Hartree): -401.953962
Enthalpy at 298.15 K (Hartree): -401.953018
Free energy at 298.15 K (Hartree): -401.994588
Heat capacity at 298.15 K (cal/mol K): 31.327
Atomization energy at 0 K (kcal/mol): -1809.5702936241
Atomization energy at 298.15 K (kcal/mol): -1820.501500404
Atomization enthalpy at 298.15 K (kcal/mol): -1830.577412417
Atomization free energy at 298.15 K (kcal/mol): -1687.1188148731