Molecule SMILES: C#CC1CC2C3CN1C23
Rotational constants A, B, C (GHz): 3.818, 1.4269, 1.26497
Dipole moment mu (Debye): 1.5967
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1022.4618
Zero-point vibrational energy (Hartree): 0.149319
Internal energy at 0 K (Hartree): -364.732603
Internal energy at 298.15 K (Hartree): -364.725484
Enthalpy at 298.15 K (Hartree): -364.724539
Free energy at 298.15 K (Hartree): -364.763911
Heat capacity at 298.15 K (cal/mol K): 29.283
Atomization energy at 0 K (kcal/mol): -1802.274246481
Atomization energy at 298.15 K (kcal/mol): -1813.8059793741
Atomization enthalpy at 298.15 K (kcal/mol): -1823.881263878
Atomization free energy at 298.15 K (kcal/mol): -1679.2987977151