Molecule SMILES: CC(C)C1CC1CC#N
Rotational constants A, B, C (GHz): 2.35295, 1.10462, 0.82701
Dipole moment mu (Debye): 3.8824
Isotropic polarizability alpha (Bohr^3): 86.49
HOMO energy (Hartree): -0.2868
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1450.2348
Zero-point vibrational energy (Hartree): 0.193232
Internal energy at 0 K (Hartree): -367.226719
Internal energy at 298.15 K (Hartree): -367.216623
Enthalpy at 298.15 K (Hartree): -367.215678
Free energy at 298.15 K (Hartree): -367.262047
Heat capacity at 298.15 K (cal/mol K): 37.314
Atomization energy at 0 K (kcal/mol): -2111.6512436971
Atomization energy at 298.15 K (kcal/mol): -2124.8690932731
Atomization enthalpy at 298.15 K (kcal/mol): -2137.316361797
Atomization free energy at 298.15 K (kcal/mol): -1964.4564575671