Molecule SMILES: CCC1C(O)C1C#N
Rotational constants A, B, C (GHz): 3.06179, 1.49056, 1.30923
Dipole moment mu (Debye): 3.8099
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1014.8742
Zero-point vibrational energy (Hartree): 0.141225
Internal energy at 0 K (Hartree): -363.865266
Internal energy at 298.15 K (Hartree): -363.856546
Enthalpy at 298.15 K (Hartree): -363.855601
Free energy at 298.15 K (Hartree): -363.898767
Heat capacity at 298.15 K (cal/mol K): 31.16
Atomization energy at 0 K (kcal/mol): -1652.6936711331
Atomization energy at 298.15 K (kcal/mol): -1662.330954355
Atomization enthalpy at 298.15 K (kcal/mol): -1671.813870363
Atomization free energy at 298.15 K (kcal/mol): -1539.9654443371