Molecule SMILES: CCC1C2NC2C1C#C
Rotational constants A, B, C (GHz): 2.01343, 1.66854, 1.09472
Dipole moment mu (Debye): 2.0368
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1181.0162
Zero-point vibrational energy (Hartree): 0.170134
Internal energy at 0 K (Hartree): -365.933537
Internal energy at 298.15 K (Hartree): -365.924527
Enthalpy at 298.15 K (Hartree): -365.923582
Free energy at 298.15 K (Hartree): -365.967116
Heat capacity at 298.15 K (cal/mol K): 34.545
Atomization energy at 0 K (kcal/mol): -1928.019519973
Atomization energy at 298.15 K (kcal/mol): -1940.1417388351
Atomization enthalpy at 298.15 K (kcal/mol): -1951.403015349
Atomization free energy at 298.15 K (kcal/mol): -1793.098182374