Molecule SMILES: CC1CC2(C)OC(=N)C12
Rotational constants A, B, C (GHz): 2.15461, 1.81522, 1.17341
Dipole moment mu (Debye): 2.9086
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1120.2012
Zero-point vibrational energy (Hartree): 0.170396
Internal energy at 0 K (Hartree): -403.150176
Internal energy at 298.15 K (Hartree): -403.141448
Enthalpy at 298.15 K (Hartree): -403.140504
Free energy at 298.15 K (Hartree): -403.183299
Heat capacity at 298.15 K (cal/mol K): 33.679
Atomization energy at 0 K (kcal/mol): -1927.2865894611
Atomization energy at 298.15 K (kcal/mol): -1939.5851383521
Atomization enthalpy at 298.15 K (kcal/mol): -1950.847042375
Atomization free energy at 298.15 K (kcal/mol): -1791.823084086