Molecule SMILES: N#CC1=CCN2CC2C1
Rotational constants A, B, C (GHz): 3.81993, 1.18295, 1.00654
Dipole moment mu (Debye): 3.1875
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1166.3864
Zero-point vibrational energy (Hartree): 0.138246
Internal energy at 0 K (Hartree): -380.871485
Internal energy at 298.15 K (Hartree): -380.863928
Enthalpy at 298.15 K (Hartree): -380.862984
Free energy at 298.15 K (Hartree): -380.903763
Heat capacity at 298.15 K (cal/mol K): 28.958
Atomization energy at 0 K (kcal/mol): -1740.819780075
Atomization energy at 298.15 K (kcal/mol): -1751.187483773
Atomization enthalpy at 298.15 K (kcal/mol): -1760.670399781
Atomization free energy at 298.15 K (kcal/mol): -1624.8303890061