Molecule SMILES: CN=C1CC(C)OCO1
Rotational constants A, B, C (GHz): 3.56881, 1.08622, 0.87286
Dipole moment mu (Debye): 1.6364
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1364.4921
Zero-point vibrational energy (Hartree): 0.170775
Internal energy at 0 K (Hartree): -440.302471
Internal energy at 298.15 K (Hartree): -440.29327
Enthalpy at 298.15 K (Hartree): -440.292325
Free energy at 298.15 K (Hartree): -440.336731
Heat capacity at 298.15 K (cal/mol K): 33.673
Atomization energy at 0 K (kcal/mol): -1886.1772198531
Atomization energy at 298.15 K (kcal/mol): -1898.1783294781
Atomization enthalpy at 298.15 K (kcal/mol): -1909.439605992
Atomization free energy at 298.15 K (kcal/mol): -1751.171168539