Molecule SMILES: CC(C)C1(C)COC=N1
Rotational constants A, B, C (GHz): 2.68414, 1.26944, 1.15621
Dipole moment mu (Debye): 1.3262
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1208.1557
Zero-point vibrational energy (Hartree): 0.193729
Internal energy at 0 K (Hartree): -404.375146
Internal energy at 298.15 K (Hartree): -404.365555
Enthalpy at 298.15 K (Hartree): -404.364611
Free energy at 298.15 K (Hartree): -404.409359
Heat capacity at 298.15 K (cal/mol K): 36.293
Atomization energy at 0 K (kcal/mol): -2068.114669277
Atomization energy at 298.15 K (kcal/mol): -2081.6487833891
Atomization enthalpy at 298.15 K (kcal/mol): -2094.096679422
Atomization free energy at 298.15 K (kcal/mol): -1919.9641869401