Molecule SMILES: CC1(CCC1O)C#N
Rotational constants A, B, C (GHz): 2.87766, 1.67547, 1.52037
Dipole moment mu (Debye): 4.8579
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 928.1148
Zero-point vibrational energy (Hartree): 0.141737
Internal energy at 0 K (Hartree): -363.870275
Internal energy at 298.15 K (Hartree): -363.862035
Enthalpy at 298.15 K (Hartree): -363.861091
Free energy at 298.15 K (Hartree): -363.902528
Heat capacity at 298.15 K (cal/mol K): 30.784
Atomization energy at 0 K (kcal/mol): -1655.836863714
Atomization energy at 298.15 K (kcal/mol): -1665.7753512561
Atomization enthalpy at 298.15 K (kcal/mol): -1675.258894773
Atomization free energy at 298.15 K (kcal/mol): -1542.3255056861