Molecule SMILES: OC1C(C#C)C1N1CC1
Rotational constants A, B, C (GHz): 2.29674, 1.42046, 1.09205
Dipole moment mu (Debye): 2.9259
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1168.3505
Zero-point vibrational energy (Hartree): 0.145691
Internal energy at 0 K (Hartree): -401.855195
Internal energy at 298.15 K (Hartree): -401.846244
Enthalpy at 298.15 K (Hartree): -401.8453
Free energy at 298.15 K (Hartree): -401.88918
Heat capacity at 298.15 K (cal/mol K): 33.722
Atomization energy at 0 K (kcal/mol): -1742.525977046
Atomization energy at 298.15 K (kcal/mol): -1752.9074859421
Atomization enthalpy at 298.15 K (kcal/mol): -1762.983397955
Atomization free energy at 298.15 K (kcal/mol): -1620.9743462011