Molecule SMILES: N=C1CC2CC2(O1)C#C
Rotational constants A, B, C (GHz): 3.38187, 1.31243, 1.0931
Dipole moment mu (Debye): 2.8046
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1109.0611
Zero-point vibrational energy (Hartree): 0.123913
Internal energy at 0 K (Hartree): -400.718917
Internal energy at 298.15 K (Hartree): -400.711154
Enthalpy at 298.15 K (Hartree): -400.71021
Free energy at 298.15 K (Hartree): -400.751229
Heat capacity at 298.15 K (cal/mol K): 30.322
Atomization energy at 0 K (kcal/mol): -1657.352925458
Atomization energy at 298.15 K (kcal/mol): -1666.7028095581
Atomization enthalpy at 298.15 K (kcal/mol): -1675.592729561
Atomization free energy at 298.15 K (kcal/mol): -1548.1224338281