Molecule SMILES: CC1(CO)CC1CC#N
Rotational constants A, B, C (GHz): 4.33735, 0.75175, 0.70808
Dipole moment mu (Debye): 4.5613
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1601.3592
Zero-point vibrational energy (Hartree): 0.169281
Internal energy at 0 K (Hartree): -403.149244
Internal energy at 298.15 K (Hartree): -403.13909
Enthalpy at 298.15 K (Hartree): -403.138146
Free energy at 298.15 K (Hartree): -403.18482
Heat capacity at 298.15 K (cal/mol K): 36.524
Atomization energy at 0 K (kcal/mol): -1926.7017510731
Atomization energy at 298.15 K (kcal/mol): -1938.10547213
Atomization enthalpy at 298.15 K (kcal/mol): -1949.367376153
Atomization free energy at 298.15 K (kcal/mol): -1792.777525275