Molecule SMILES: CC1CCC1(O)C#N
Rotational constants A, B, C (GHz): 2.94147, 1.70773, 1.49925
Dipole moment mu (Debye): 3.4074
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2899
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 932.5554
Zero-point vibrational energy (Hartree): 0.141208
Internal energy at 0 K (Hartree): -363.86848
Internal energy at 298.15 K (Hartree): -363.860132
Enthalpy at 298.15 K (Hartree): -363.859188
Free energy at 298.15 K (Hartree): -363.900939
Heat capacity at 298.15 K (cal/mol K): 30.965
Atomization energy at 0 K (kcal/mol): -1654.710485059
Atomization energy at 298.15 K (kcal/mol): -1664.5812016291
Atomization enthalpy at 298.15 K (kcal/mol): -1674.064745146
Atomization free energy at 298.15 K (kcal/mol): -1541.3283938851