Molecule SMILES: CN=C1OC(C)(C)C1O
Rotational constants A, B, C (GHz): 2.53762, 1.23222, 1.03169
Dipole moment mu (Debye): 1.271
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1277.4169
Zero-point vibrational energy (Hartree): 0.167495
Internal energy at 0 K (Hartree): -440.290327
Internal energy at 298.15 K (Hartree): -440.279777
Enthalpy at 298.15 K (Hartree): -440.278832
Free energy at 298.15 K (Hartree): -440.325964
Heat capacity at 298.15 K (cal/mol K): 37.414
Atomization energy at 0 K (kcal/mol): -1878.556750557
Atomization energy at 298.15 K (kcal/mol): -1889.711350541
Atomization enthalpy at 298.15 K (kcal/mol): -1900.972627055
Atomization free energy at 298.15 K (kcal/mol): -1744.414779136