Molecule SMILES: CC1CC(N1)C#N
Rotational constants A, B, C (GHz): 8.68697, 1.5115, 1.416
Dipole moment mu (Debye): 4.9629
Isotropic polarizability alpha (Bohr^3): 61.78
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 857.3534
Zero-point vibrational energy (Hartree): 0.126064
Internal energy at 0 K (Hartree): -304.691748
Internal energy at 298.15 K (Hartree): -304.684761
Enthalpy at 298.15 K (Hartree): -304.683817
Free energy at 298.15 K (Hartree): -304.722776
Heat capacity at 298.15 K (cal/mol K): 25.318
Atomization energy at 0 K (kcal/mol): -1435.7292968381
Atomization energy at 298.15 K (kcal/mol): -1444.67632016
Atomization enthalpy at 298.15 K (kcal/mol): -1452.974499176
Atomization free energy at 298.15 K (kcal/mol): -1337.2097563291