Molecule SMILES: N#CC1C2CC1CC2
Rotational constants A, B, C (GHz): 4.91718, 1.55055, 1.52059
Dipole moment mu (Debye): 4.2621
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2964
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 885.5284
Zero-point vibrational energy (Hartree): 0.145625
Internal energy at 0 K (Hartree): -326.736748
Internal energy at 298.15 K (Hartree): -326.730326
Enthalpy at 298.15 K (Hartree): -326.729382
Free energy at 298.15 K (Hartree): -326.767172
Heat capacity at 298.15 K (cal/mol K): 25.616
Atomization energy at 0 K (kcal/mol): -1708.723322234
Atomization energy at 298.15 K (kcal/mol): -1719.803248647
Atomization enthalpy at 298.15 K (kcal/mol): -1729.286792164
Atomization free energy at 298.15 K (kcal/mol): -1594.320273917