Molecule SMILES: CC1C2CC1OC=NC2
Rotational constants A, B, C (GHz): 2.71157, 1.60936, 1.32996
Dipole moment mu (Debye): 2.2586
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1047.7513
Zero-point vibrational energy (Hartree): 0.173254
Internal energy at 0 K (Hartree): -403.150792
Internal energy at 298.15 K (Hartree): -403.143089
Enthalpy at 298.15 K (Hartree): -403.142145
Free energy at 298.15 K (Hartree): -403.182565
Heat capacity at 298.15 K (cal/mol K): 30.811
Atomization energy at 0 K (kcal/mol): -1927.6731350051
Atomization energy at 298.15 K (kcal/mol): -1940.614880621
Atomization enthalpy at 298.15 K (kcal/mol): -1951.876784644
Atomization free energy at 298.15 K (kcal/mol): -1791.3624924801