Molecule SMILES: CC1(CN=CO1)C1CO1
Rotational constants A, B, C (GHz): 2.77402, 1.44407, 1.26692
Dipole moment mu (Debye): 3.1261
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1061.1974
Zero-point vibrational energy (Hartree): 0.147501
Internal energy at 0 K (Hartree): -439.077819
Internal energy at 298.15 K (Hartree): -439.069572
Enthalpy at 298.15 K (Hartree): -439.068627
Free energy at 298.15 K (Hartree): -439.11097
Heat capacity at 298.15 K (cal/mol K): 30.792
Atomization energy at 0 K (kcal/mol): -1745.548687899
Atomization energy at 298.15 K (kcal/mol): -1756.371335622
Atomization enthalpy at 298.15 K (kcal/mol): -1766.446620126
Atomization free energy at 298.15 K (kcal/mol): -1623.217690876