Molecule SMILES: OC(C#C)C1CN1
Rotational constants A, B, C (GHz): 5.22091, 1.87203, 1.6063
Dipole moment mu (Debye): 2.3395
Isotropic polarizability alpha (Bohr^3): 58.88
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 774.9456
Zero-point vibrational energy (Hartree): 0.112535
Internal energy at 0 K (Hartree): -324.502042
Internal energy at 298.15 K (Hartree): -324.494694
Enthalpy at 298.15 K (Hartree): -324.49375
Free energy at 298.15 K (Hartree): -324.53337
Heat capacity at 298.15 K (cal/mol K): 26.678
Atomization energy at 0 K (kcal/mol): -1328.9580129791
Atomization energy at 298.15 K (kcal/mol): -1336.789952808
Atomization enthalpy at 298.15 K (kcal/mol): -1344.495135819
Atomization free energy at 298.15 K (kcal/mol): -1237.364289303