Molecule SMILES: CN=C1OC2C1C2(C)O
Rotational constants A, B, C (GHz): 4.01688, 1.04593, 1.00685
Dipole moment mu (Debye): 2.5603
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1254.6274
Zero-point vibrational energy (Hartree): 0.144907
Internal energy at 0 K (Hartree): -439.046426
Internal energy at 298.15 K (Hartree): -439.037194
Enthalpy at 298.15 K (Hartree): -439.03625
Free energy at 298.15 K (Hartree): -439.080286
Heat capacity at 298.15 K (cal/mol K): 34.06
Atomization energy at 0 K (kcal/mol): -1725.849297862
Atomization energy at 298.15 K (kcal/mol): -1736.05384922
Atomization enthalpy at 298.15 K (kcal/mol): -1746.129761233
Atomization free energy at 298.15 K (kcal/mol): -1603.96320472