Molecule SMILES: OC1CN2CC1C2C#C
Rotational constants A, B, C (GHz): 3.32179, 1.2927, 1.14106
Dipole moment mu (Debye): 2.0519
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1110.9821
Zero-point vibrational energy (Hartree): 0.148353
Internal energy at 0 K (Hartree): -401.867491
Internal energy at 298.15 K (Hartree): -401.859645
Enthalpy at 298.15 K (Hartree): -401.858701
Free energy at 298.15 K (Hartree): -401.899512
Heat capacity at 298.15 K (cal/mol K): 31.385
Atomization energy at 0 K (kcal/mol): -1750.24182771
Atomization energy at 298.15 K (kcal/mol): -1761.316734051
Atomization enthalpy at 298.15 K (kcal/mol): -1771.392646064
Atomization free energy at 298.15 K (kcal/mol): -1627.457769189