Molecule SMILES: N#CC1C2CC1C=C2
Rotational constants A, B, C (GHz): 5.40627, 1.59576, 1.58023
Dipole moment mu (Debye): 3.9934
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 831.9814
Zero-point vibrational energy (Hartree): 0.12122
Internal energy at 0 K (Hartree): -325.505419
Internal energy at 298.15 K (Hartree): -325.499301
Enthalpy at 298.15 K (Hartree): -325.498357
Free energy at 298.15 K (Hartree): -325.535499
Heat capacity at 298.15 K (cal/mol K): 24.468
Atomization energy at 0 K (kcal/mol): -1563.904912687
Atomization energy at 298.15 K (kcal/mol): -1573.398496348
Atomization enthalpy at 298.15 K (kcal/mol): -1581.696047855
Atomization free energy at 298.15 K (kcal/mol): -1462.656963046