Molecule SMILES: O=C(C#C)C1CC2NC12
Rotational constants A, B, C (GHz): 3.31978, 1.25215, 1.02851
Dipole moment mu (Debye): 3.4648
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 1148.2439
Zero-point vibrational energy (Hartree): 0.123092
Internal energy at 0 K (Hartree): -400.670913
Internal energy at 298.15 K (Hartree): -400.662693
Enthalpy at 298.15 K (Hartree): -400.661749
Free energy at 298.15 K (Hartree): -400.704505
Heat capacity at 298.15 K (cal/mol K): 30.495
Atomization energy at 0 K (kcal/mol): -1627.2299834221
Atomization energy at 298.15 K (kcal/mol): -1636.293095909
Atomization enthalpy at 298.15 K (kcal/mol): -1645.183015912
Atomization free energy at 298.15 K (kcal/mol): -1518.802703312