Molecule SMILES: CC1CCC(O)C1C#N
Rotational constants A, B, C (GHz): 2.11823, 1.55834, 1.1282
Dipole moment mu (Debye): 3.5088
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1162.7455
Zero-point vibrational energy (Hartree): 0.17168
Internal energy at 0 K (Hartree): -403.183727
Internal energy at 298.15 K (Hartree): -403.174506
Enthalpy at 298.15 K (Hartree): -403.173562
Free energy at 298.15 K (Hartree): -403.217868
Heat capacity at 298.15 K (cal/mol K): 34.326
Atomization energy at 0 K (kcal/mol): -1948.34014392
Atomization energy at 298.15 K (kcal/mol): -1960.3293308741
Atomization enthalpy at 298.15 K (kcal/mol): -1971.591234897
Atomization free energy at 298.15 K (kcal/mol): -1813.5154427071