Molecule SMILES: N#CCC12CC1C1CN21
Rotational constants A, B, C (GHz): 3.57721, 1.18822, 1.07682
Dipole moment mu (Debye): 4.8222
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1143.5148
Zero-point vibrational energy (Hartree): 0.136325
Internal energy at 0 K (Hartree): -380.795197
Internal energy at 298.15 K (Hartree): -380.7875
Enthalpy at 298.15 K (Hartree): -380.786556
Free energy at 298.15 K (Hartree): -380.827861
Heat capacity at 298.15 K (cal/mol K): 29.699
Atomization energy at 0 K (kcal/mol): -1692.948373483
Atomization energy at 298.15 K (kcal/mol): -1703.2282259211
Atomization enthalpy at 298.15 K (kcal/mol): -1712.711141929
Atomization free energy at 298.15 K (kcal/mol): -1577.201200888