Molecule SMILES: CC(=N)OC1(C)CC1
Rotational constants A, B, C (GHz): 3.68972, 1.42457, 1.33336
Dipole moment mu (Debye): 1.1884
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1042.1208
Zero-point vibrational energy (Hartree): 0.163427
Internal energy at 0 K (Hartree): -365.065114
Internal energy at 298.15 K (Hartree): -365.056156
Enthalpy at 298.15 K (Hartree): -365.055212
Free energy at 298.15 K (Hartree): -365.098584
Heat capacity at 298.15 K (cal/mol K): 33.029
Atomization energy at 0 K (kcal/mol): -1777.757469851
Atomization energy at 298.15 K (kcal/mol): -1789.022511419
Atomization enthalpy at 298.15 K (kcal/mol): -1799.692046946
Atomization free energy at 298.15 K (kcal/mol): -1651.638828504