Molecule SMILES: CN1C2C3OC3C12C#C
Rotational constants A, B, C (GHz): 2.90211, 1.52212, 1.23727
Dipole moment mu (Debye): 1.3393
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1033.5367
Zero-point vibrational energy (Hartree): 0.121259
Internal energy at 0 K (Hartree): -400.601626
Internal energy at 298.15 K (Hartree): -400.593464
Enthalpy at 298.15 K (Hartree): -400.59252
Free energy at 298.15 K (Hartree): -400.634126
Heat capacity at 298.15 K (cal/mol K): 31.363
Atomization energy at 0 K (kcal/mol): -1583.751767339
Atomization energy at 298.15 K (kcal/mol): -1592.851275348
Atomization enthalpy at 298.15 K (kcal/mol): -1601.741195351
Atomization free energy at 298.15 K (kcal/mol): -1474.639247401