Molecule SMILES: CC1C2CC11OC=NC21
Rotational constants A, B, C (GHz): 3.03389, 1.66279, 1.48582
Dipole moment mu (Debye): 1.6758
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 959.442
Zero-point vibrational energy (Hartree): 0.149476
Internal energy at 0 K (Hartree): -401.870955
Internal energy at 298.15 K (Hartree): -401.864041
Enthalpy at 298.15 K (Hartree): -401.863097
Free energy at 298.15 K (Hartree): -401.901923
Heat capacity at 298.15 K (cal/mol K): 28.372
Atomization energy at 0 K (kcal/mol): -1752.415518886
Atomization energy at 298.15 K (kcal/mol): -1764.0752636151
Atomization enthalpy at 298.15 K (kcal/mol): -1774.151175628
Atomization free energy at 298.15 K (kcal/mol): -1628.9706933881