Molecule SMILES: CC1CCC1C#N
Rotational constants A, B, C (GHz): 4.32357, 2.21715, 1.68273
Dipole moment mu (Debye): 4.1063
Isotropic polarizability alpha (Bohr^3): 64.54
HOMO energy (Hartree): -0.3022
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 766.5848
Zero-point vibrational energy (Hartree): 0.137534
Internal energy at 0 K (Hartree): -288.653249
Internal energy at 298.15 K (Hartree): -288.646142
Enthalpy at 298.15 K (Hartree): -288.645198
Free energy at 298.15 K (Hartree): -288.684339
Heat capacity at 298.15 K (cal/mol K): 25.986
Atomization energy at 0 K (kcal/mol): -1560.1749991911
Atomization energy at 298.15 K (kcal/mol): -1569.9359016861
Atomization enthalpy at 298.15 K (kcal/mol): -1578.827076707
Atomization free energy at 298.15 K (kcal/mol): -1455.3169902731