Molecule SMILES: N=COC1(CNC1)C#C
Rotational constants A, B, C (GHz): 2.15122, 1.42164, 1.00551
Dipole moment mu (Debye): 4.3462
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1208.8116
Zero-point vibrational energy (Hartree): 0.134318
Internal energy at 0 K (Hartree): -417.931532
Internal energy at 298.15 K (Hartree): -417.92244
Enthalpy at 298.15 K (Hartree): -417.921496
Free energy at 298.15 K (Hartree): -417.965936
Heat capacity at 298.15 K (cal/mol K): 32.904
Atomization energy at 0 K (kcal/mol): -1641.823960235
Atomization energy at 298.15 K (kcal/mol): -1651.227810109
Atomization enthalpy at 298.15 K (kcal/mol): -1660.710726117
Atomization free energy at 298.15 K (kcal/mol): -1526.912629628