Molecule SMILES: COC1CC11CN=CO1
Rotational constants A, B, C (GHz): 2.99161, 1.2556, 1.09633
Dipole moment mu (Debye): 1.5222
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1160.8583
Zero-point vibrational energy (Hartree): 0.147341
Internal energy at 0 K (Hartree): -439.064943
Internal energy at 298.15 K (Hartree): -439.056539
Enthalpy at 298.15 K (Hartree): -439.055595
Free energy at 298.15 K (Hartree): -439.098457
Heat capacity at 298.15 K (cal/mol K): 30.871
Atomization energy at 0 K (kcal/mol): -1737.4688820151
Atomization energy at 298.15 K (kcal/mol): -1748.193010825
Atomization enthalpy at 298.15 K (kcal/mol): -1758.268922838
Atomization free energy at 298.15 K (kcal/mol): -1615.365670759