Molecule SMILES: N#CC12CN1CC21CC1
Rotational constants A, B, C (GHz): 2.32468, 1.75026, 1.21697
Dipole moment mu (Debye): 4.5018
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1046.4021
Zero-point vibrational energy (Hartree): 0.136501
Internal energy at 0 K (Hartree): -380.82023
Internal energy at 298.15 K (Hartree): -380.812486
Enthalpy at 298.15 K (Hartree): -380.811541
Free energy at 298.15 K (Hartree): -380.852438
Heat capacity at 298.15 K (cal/mol K): 29.978
Atomization energy at 0 K (kcal/mol): -1708.65680628
Atomization energy at 298.15 K (kcal/mol): -1718.907165795
Atomization enthalpy at 298.15 K (kcal/mol): -1728.389454294
Atomization free energy at 298.15 K (kcal/mol): -1592.623489581