Molecule SMILES: N=C1OCC11CC1C#C
Rotational constants A, B, C (GHz): 2.75441, 1.36967, 1.09679
Dipole moment mu (Debye): 2.6288
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1119.0707
Zero-point vibrational energy (Hartree): 0.123235
Internal energy at 0 K (Hartree): -400.693591
Internal energy at 298.15 K (Hartree): -400.685346
Enthalpy at 298.15 K (Hartree): -400.684402
Free energy at 298.15 K (Hartree): -400.726574
Heat capacity at 298.15 K (cal/mol K): 31.048
Atomization energy at 0 K (kcal/mol): -1641.4606325241
Atomization energy at 298.15 K (kcal/mol): -1650.508057286
Atomization enthalpy at 298.15 K (kcal/mol): -1659.397977289
Atomization free energy at 298.15 K (kcal/mol): -1532.651199433