Molecule SMILES: CC1(CC1)C1CN=CO1
Rotational constants A, B, C (GHz): 3.12698, 1.33931, 1.12282
Dipole moment mu (Debye): 1.7781
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1148.0608
Zero-point vibrational energy (Hartree): 0.171858
Internal energy at 0 K (Hartree): -403.154872
Internal energy at 298.15 K (Hartree): -403.146406
Enthalpy at 298.15 K (Hartree): -403.145462
Free energy at 298.15 K (Hartree): -403.188274
Heat capacity at 298.15 K (cal/mol K): 32.213
Atomization energy at 0 K (kcal/mol): -1930.2333717251
Atomization energy at 298.15 K (kcal/mol): -1942.6963279741
Atomization enthalpy at 298.15 K (kcal/mol): -1953.958231997
Atomization free energy at 298.15 K (kcal/mol): -1794.9449413611