Molecule SMILES: CC1(C)OC1(C)C1CN1
Rotational constants A, B, C (GHz): 2.66815, 1.35439, 1.05019
Dipole moment mu (Debye): 2.1939
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1237.3444
Zero-point vibrational energy (Hartree): 0.191586
Internal energy at 0 K (Hartree): -404.315516
Internal energy at 298.15 K (Hartree): -404.305249
Enthalpy at 298.15 K (Hartree): -404.304305
Free energy at 298.15 K (Hartree): -404.350385
Heat capacity at 298.15 K (cal/mol K): 38.068
Atomization energy at 0 K (kcal/mol): -2030.6963076071
Atomization energy at 298.15 K (kcal/mol): -2043.806225635
Atomization enthalpy at 298.15 K (kcal/mol): -2056.254121668
Atomization free energy at 298.15 K (kcal/mol): -1882.957471174