Molecule SMILES: CC1OC1(C)C1CN1
Rotational constants A, B, C (GHz): 3.87759, 1.51273, 1.28065
Dipole moment mu (Debye): 2.4125
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 1021.8764
Zero-point vibrational energy (Hartree): 0.164276
Internal energy at 0 K (Hartree): -365.02435
Internal energy at 298.15 K (Hartree): -365.015686
Enthalpy at 298.15 K (Hartree): -365.014742
Free energy at 298.15 K (Hartree): -365.057319
Heat capacity at 298.15 K (cal/mol K): 31.947
Atomization energy at 0 K (kcal/mol): -1752.1776929751
Atomization energy at 298.15 K (kcal/mol): -1763.627222189
Atomization enthalpy at 298.15 K (kcal/mol): -1774.296757716
Atomization free energy at 298.15 K (kcal/mol): -1625.744669619