Molecule SMILES: CC1CC(C)(C)OC=N1
Rotational constants A, B, C (GHz): 2.66455, 1.32636, 1.13274
Dipole moment mu (Debye): 2.2632
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1217.083
Zero-point vibrational energy (Hartree): 0.193807
Internal energy at 0 K (Hartree): -404.38491
Internal energy at 298.15 K (Hartree): -404.375569
Enthalpy at 298.15 K (Hartree): -404.374625
Free energy at 298.15 K (Hartree): -404.418374
Heat capacity at 298.15 K (cal/mol K): 36.251
Atomization energy at 0 K (kcal/mol): -2074.2416671531
Atomization energy at 298.15 K (kcal/mol): -2087.9326585151
Atomization enthalpy at 298.15 K (kcal/mol): -2100.380554548
Atomization free energy at 298.15 K (kcal/mol): -1925.621180575