Molecule SMILES: OC1CN2CC1C2C#N
Rotational constants A, B, C (GHz): 3.3308, 1.30306, 1.15035
Dipole moment mu (Debye): 5.5769
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1080.8374
Zero-point vibrational energy (Hartree): 0.138086
Internal energy at 0 K (Hartree): -417.9744
Internal energy at 298.15 K (Hartree): -417.966919
Enthalpy at 298.15 K (Hartree): -417.965975
Free energy at 298.15 K (Hartree): -418.006242
Heat capacity at 298.15 K (cal/mol K): 29.291
Atomization energy at 0 K (kcal/mol): -1668.724016047
Atomization energy at 298.15 K (kcal/mol): -1679.1387829201
Atomization enthalpy at 298.15 K (kcal/mol): -1688.621698928
Atomization free energy at 298.15 K (kcal/mol): -1552.205007382