Molecule SMILES: N#CC12CC=CC1CN2
Rotational constants A, B, C (GHz): 2.6118, 1.63712, 1.30211
Dipole moment mu (Debye): 5.0682
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1011.832
Zero-point vibrational energy (Hartree): 0.138161
Internal energy at 0 K (Hartree): -380.870254
Internal energy at 298.15 K (Hartree): -380.862723
Enthalpy at 298.15 K (Hartree): -380.861779
Free energy at 298.15 K (Hartree): -380.902499
Heat capacity at 298.15 K (cal/mol K): 29.045
Atomization energy at 0 K (kcal/mol): -1740.047316496
Atomization energy at 298.15 K (kcal/mol): -1750.4313354281
Atomization enthalpy at 298.15 K (kcal/mol): -1759.914251436
Atomization free energy at 298.15 K (kcal/mol): -1624.03721763