Molecule SMILES: N#CC1C2C3C2N2C3C12
Rotational constants A, B, C (GHz): 4.09395, 1.50596, 1.38618
Dipole moment mu (Debye): 2.9365
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 918.7337
Zero-point vibrational energy (Hartree): 0.115244
Internal energy at 0 K (Hartree): -379.621146
Internal energy at 298.15 K (Hartree): -379.614948
Enthalpy at 298.15 K (Hartree): -379.614004
Free energy at 298.15 K (Hartree): -379.651814
Heat capacity at 298.15 K (cal/mol K): 24.984
Atomization energy at 0 K (kcal/mol): -1584.072424438
Atomization energy at 298.15 K (kcal/mol): -1593.5158073791
Atomization enthalpy at 298.15 K (kcal/mol): -1601.812731377
Atomization free energy at 298.15 K (kcal/mol): -1480.443705651