Molecule SMILES: OC1(C#C)C2C3CC1N23
Rotational constants A, B, C (GHz): 3.4488, 1.52797, 1.33282
Dipole moment mu (Debye): 1.4738
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 973.1785
Zero-point vibrational energy (Hartree): 0.123617
Internal energy at 0 K (Hartree): -400.645965
Internal energy at 298.15 K (Hartree): -400.638346
Enthalpy at 298.15 K (Hartree): -400.637402
Free energy at 298.15 K (Hartree): -400.677684
Heat capacity at 298.15 K (cal/mol K): 30.127
Atomization energy at 0 K (kcal/mol): -1611.5748888901
Atomization energy at 298.15 K (kcal/mol): -1621.0151342861
Atomization enthalpy at 298.15 K (kcal/mol): -1629.905054289
Atomization free energy at 298.15 K (kcal/mol): -1501.9722844231