Molecule SMILES: CCC1CC1C(O)C#N
Rotational constants A, B, C (GHz): 3.45487, 0.85462, 0.74957
Dipole moment mu (Debye): 3.8424
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2897
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1550.5622
Zero-point vibrational energy (Hartree): 0.169442
Internal energy at 0 K (Hartree): -403.146222
Internal energy at 298.15 K (Hartree): -403.136084
Enthalpy at 298.15 K (Hartree): -403.13514
Free energy at 298.15 K (Hartree): -403.182091
Heat capacity at 298.15 K (cal/mol K): 36.287
Atomization energy at 0 K (kcal/mol): -1924.8054188751
Atomization energy at 298.15 K (kcal/mol): -1936.2191800761
Atomization enthalpy at 298.15 K (kcal/mol): -1947.481084099
Atomization free energy at 298.15 K (kcal/mol): -1791.0650532141