Molecule SMILES: N=C1CC2(CC2C#C)O1
Rotational constants A, B, C (GHz): 3.86119, 1.05117, 0.92579
Dipole moment mu (Debye): 2.199
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1253.4028
Zero-point vibrational energy (Hartree): 0.122598
Internal energy at 0 K (Hartree): -400.697134
Internal energy at 298.15 K (Hartree): -400.688918
Enthalpy at 298.15 K (Hartree): -400.687974
Free energy at 298.15 K (Hartree): -400.730114
Heat capacity at 298.15 K (cal/mol K): 31.404
Atomization energy at 0 K (kcal/mol): -1643.683896911
Atomization energy at 298.15 K (kcal/mol): -1652.7495194341
Atomization enthalpy at 298.15 K (kcal/mol): -1661.639439437
Atomization free energy at 298.15 K (kcal/mol): -1534.8725812931