Molecule SMILES: CCC1CC1(CO)C#N
Rotational constants A, B, C (GHz): 2.54589, 1.00716, 0.82883
Dipole moment mu (Debye): 3.7015
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1460.2775
Zero-point vibrational energy (Hartree): 0.169659
Internal energy at 0 K (Hartree): -403.151992
Internal energy at 298.15 K (Hartree): -403.14184
Enthalpy at 298.15 K (Hartree): -403.140896
Free energy at 298.15 K (Hartree): -403.187579
Heat capacity at 298.15 K (cal/mol K): 36.392
Atomization energy at 0 K (kcal/mol): -1928.4261458051
Atomization energy at 298.15 K (kcal/mol): -1939.8311218801
Atomization enthalpy at 298.15 K (kcal/mol): -1951.093025903
Atomization free energy at 298.15 K (kcal/mol): -1794.5088226061