Molecule SMILES: CN=C1OC(C)C11CO1
Rotational constants A, B, C (GHz): 2.44236, 1.3833, 0.98795
Dipole moment mu (Debye): 2.6428
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1240.9189
Zero-point vibrational energy (Hartree): 0.145439
Internal energy at 0 K (Hartree): -439.057386
Internal energy at 298.15 K (Hartree): -439.048143
Enthalpy at 298.15 K (Hartree): -439.047199
Free energy at 298.15 K (Hartree): -439.091796
Heat capacity at 298.15 K (cal/mol K): 32.904
Atomization energy at 0 K (kcal/mol): -1732.7267965021
Atomization energy at 298.15 K (kcal/mol): -1742.924445261
Atomization enthalpy at 298.15 K (kcal/mol): -1753.000357274
Atomization free energy at 298.15 K (kcal/mol): -1611.18583331