Molecule SMILES: C1CC1(COCC#N)O
Rotational constants A, B, C (GHz): 4.46267, 0.70525, 0.68533
Dipole moment mu (Debye): 3.8046
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1650.5253
Zero-point vibrational energy (Hartree): 0.145464
Internal energy at 0 K (Hartree): -439.062539
Internal energy at 298.15 K (Hartree): -439.052985
Enthalpy at 298.15 K (Hartree): -439.05204
Free energy at 298.15 K (Hartree): -439.098056
Heat capacity at 298.15 K (cal/mol K): 34.1
Atomization energy at 0 K (kcal/mol): -1735.9603503791
Atomization energy at 298.15 K (kcal/mol): -1745.962843839
Atomization enthalpy at 298.15 K (kcal/mol): -1756.038128343
Atomization free energy at 298.15 K (kcal/mol): -1615.11403965