Molecule SMILES: CC1CCC1(CO)C#N
Rotational constants A, B, C (GHz): 1.99227, 1.34445, 1.20181
Dipole moment mu (Debye): 3.4177
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1198.8339
Zero-point vibrational energy (Hartree): 0.170527
Internal energy at 0 K (Hartree): -403.155104
Internal energy at 298.15 K (Hartree): -403.145553
Enthalpy at 298.15 K (Hartree): -403.144609
Free energy at 298.15 K (Hartree): -403.189258
Heat capacity at 298.15 K (cal/mol K): 35.449
Atomization energy at 0 K (kcal/mol): -1930.3789538131
Atomization energy at 298.15 K (kcal/mol): -1942.1610627971
Atomization enthalpy at 298.15 K (kcal/mol): -1953.42296682
Atomization free energy at 298.15 K (kcal/mol): -1795.5624102171