Molecule SMILES: CC1(C)CC11COC=N1
Rotational constants A, B, C (GHz): 3.04389, 1.32446, 1.13551
Dipole moment mu (Debye): 1.3651
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1156.6428
Zero-point vibrational energy (Hartree): 0.170736
Internal energy at 0 K (Hartree): -403.158381
Internal energy at 298.15 K (Hartree): -403.149594
Enthalpy at 298.15 K (Hartree): -403.14865
Free energy at 298.15 K (Hartree): -403.19159
Heat capacity at 298.15 K (cal/mol K): 33.476
Atomization energy at 0 K (kcal/mol): -1932.4353008061
Atomization energy at 298.15 K (kcal/mol): -1944.6968266661
Atomization enthalpy at 298.15 K (kcal/mol): -1955.958730689
Atomization free energy at 298.15 K (kcal/mol): -1797.0257612051