Molecule SMILES: CC1C2N1C1CC21C#N
Rotational constants A, B, C (GHz): 4.03901, 1.12664, 1.00128
Dipole moment mu (Debye): 4.1567
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1203.09
Zero-point vibrational energy (Hartree): 0.135931
Internal energy at 0 K (Hartree): -380.801788
Internal energy at 298.15 K (Hartree): -380.793887
Enthalpy at 298.15 K (Hartree): -380.792943
Free energy at 298.15 K (Hartree): -380.834006
Heat capacity at 298.15 K (cal/mol K): 30.557
Atomization energy at 0 K (kcal/mol): -1697.084285302
Atomization energy at 298.15 K (kcal/mol): -1707.236125904
Atomization enthalpy at 298.15 K (kcal/mol): -1716.719041912
Atomization free energy at 298.15 K (kcal/mol): -1581.057243693