Molecule SMILES: N#CC1C2C1N1CC2C1
Rotational constants A, B, C (GHz): 5.14968, 1.10476, 1.09846
Dipole moment mu (Debye): 4.5631
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1120.4863
Zero-point vibrational energy (Hartree): 0.139237
Internal energy at 0 K (Hartree): -380.810502
Internal energy at 298.15 K (Hartree): -380.803854
Enthalpy at 298.15 K (Hartree): -380.80291
Free energy at 298.15 K (Hartree): -380.841523
Heat capacity at 298.15 K (cal/mol K): 27.101
Atomization energy at 0 K (kcal/mol): -1702.552398728
Atomization energy at 298.15 K (kcal/mol): -1713.490508107
Atomization enthalpy at 298.15 K (kcal/mol): -1722.973424115
Atomization free energy at 298.15 K (kcal/mol): -1585.774228846