Molecule SMILES: CC1(C#C)C2C3C1CN23
Rotational constants A, B, C (GHz): 2.83866, 1.70395, 1.34847
Dipole moment mu (Debye): 1.7552
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 994.8861
Zero-point vibrational energy (Hartree): 0.147082
Internal energy at 0 K (Hartree): -364.708452
Internal energy at 298.15 K (Hartree): -364.700674
Enthalpy at 298.15 K (Hartree): -364.69973
Free energy at 298.15 K (Hartree): -364.740198
Heat capacity at 298.15 K (cal/mol K): 31.348
Atomization energy at 0 K (kcal/mol): -1787.1192766221
Atomization energy at 298.15 K (kcal/mol): -1798.2374810841
Atomization enthalpy at 298.15 K (kcal/mol): -1808.313393097
Atomization free energy at 298.15 K (kcal/mol): -1664.4186767981