Molecule SMILES: CC(C)C1CCOC=N1
Rotational constants A, B, C (GHz): 3.16674, 1.08337, 0.99874
Dipole moment mu (Debye): 1.9805
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1318.4245
Zero-point vibrational energy (Hartree): 0.195192
Internal energy at 0 K (Hartree): -404.373936
Internal energy at 298.15 K (Hartree): -404.364717
Enthalpy at 298.15 K (Hartree): -404.363773
Free energy at 298.15 K (Hartree): -404.407924
Heat capacity at 298.15 K (cal/mol K): 34.867
Atomization energy at 0 K (kcal/mol): -2067.3553833871
Atomization energy at 298.15 K (kcal/mol): -2081.1229308471
Atomization enthalpy at 298.15 K (kcal/mol): -2093.57082688
Atomization free energy at 298.15 K (kcal/mol): -1919.0637115251