Molecule SMILES: O=C1C2C3CC1(C#C)N23
Rotational constants A, B, C (GHz): 2.74859, 1.77177, 1.30962
Dipole moment mu (Debye): 2.8438
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 950.2792
Zero-point vibrational energy (Hartree): 0.100264
Internal energy at 0 K (Hartree): -399.46875
Internal energy at 298.15 K (Hartree): -399.461587
Enthalpy at 298.15 K (Hartree): -399.460643
Free energy at 298.15 K (Hartree): -399.500289
Heat capacity at 298.15 K (cal/mol K): 27.779
Atomization energy at 0 K (kcal/mol): -1500.7135013691
Atomization energy at 298.15 K (kcal/mol): -1508.662785381
Atomization enthalpy at 298.15 K (kcal/mol): -1516.366713374
Atomization free energy at 298.15 K (kcal/mol): -1404.368907054