Molecule SMILES: OC(CCC#N)C1CC1
Rotational constants A, B, C (GHz): 4.67473, 0.67022, 0.63506
Dipole moment mu (Debye): 3.838
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2826
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1757.8504
Zero-point vibrational energy (Hartree): 0.170109
Internal energy at 0 K (Hartree): -403.151682
Internal energy at 298.15 K (Hartree): -403.141926
Enthalpy at 298.15 K (Hartree): -403.140982
Free energy at 298.15 K (Hartree): -403.187292
Heat capacity at 298.15 K (cal/mol K): 35.397
Atomization energy at 0 K (kcal/mol): -1928.231618015
Atomization energy at 298.15 K (kcal/mol): -1939.885087654
Atomization enthalpy at 298.15 K (kcal/mol): -1951.146991677
Atomization free energy at 298.15 K (kcal/mol): -1794.328727523