Molecule SMILES: O=C1C(C#C)C2CCN12
Rotational constants A, B, C (GHz): 2.5689, 1.60883, 1.22192
Dipole moment mu (Debye): 3.4427
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1035.7191
Zero-point vibrational energy (Hartree): 0.124133
Internal energy at 0 K (Hartree): -400.6998
Internal energy at 298.15 K (Hartree): -400.691988
Enthalpy at 298.15 K (Hartree): -400.691044
Free energy at 298.15 K (Hartree): -400.732363
Heat capacity at 298.15 K (cal/mol K): 29.549
Atomization energy at 0 K (kcal/mol): -1645.356835905
Atomization energy at 298.15 K (kcal/mol): -1654.6759720641
Atomization enthalpy at 298.15 K (kcal/mol): -1663.565892067
Atomization free energy at 298.15 K (kcal/mol): -1536.283849034