Molecule SMILES: CN1C2C1C(C#C)C2O
Rotational constants A, B, C (GHz): 3.08742, 1.27864, 1.06999
Dipole moment mu (Debye): 1.1688
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1161.8617
Zero-point vibrational energy (Hartree): 0.145766
Internal energy at 0 K (Hartree): -401.854725
Internal energy at 298.15 K (Hartree): -401.845864
Enthalpy at 298.15 K (Hartree): -401.844919
Free energy at 298.15 K (Hartree): -401.8879
Heat capacity at 298.15 K (cal/mol K): 33.774
Atomization energy at 0 K (kcal/mol): -1742.231047816
Atomization energy at 298.15 K (kcal/mol): -1752.6690325221
Atomization enthalpy at 298.15 K (kcal/mol): -1762.744317026
Atomization free energy at 298.15 K (kcal/mol): -1620.171134681