Molecule SMILES: CC1CC2C1N2CC#N
Rotational constants A, B, C (GHz): 4.64925, 0.90524, 0.88977
Dipole moment mu (Debye): 4.7516
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1366.9243
Zero-point vibrational energy (Hartree): 0.159205
Internal energy at 0 K (Hartree): -382.034361
Internal energy at 298.15 K (Hartree): -382.02574
Enthalpy at 298.15 K (Hartree): -382.024795
Free energy at 298.15 K (Hartree): -382.068291
Heat capacity at 298.15 K (cal/mol K): 32.242
Atomization energy at 0 K (kcal/mol): -1842.683316045
Atomization energy at 298.15 K (kcal/mol): -1854.160455655
Atomization enthalpy at 298.15 K (kcal/mol): -1864.828736164
Atomization free energy at 298.15 K (kcal/mol): -1714.3596080721