Molecule SMILES: COC1(COC1=N)C#C
Rotational constants A, B, C (GHz): 2.03337, 1.56145, 1.33809
Dipole moment mu (Debye): 1.4577
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1064.4694
Zero-point vibrational energy (Hartree): 0.121829
Internal energy at 0 K (Hartree): -437.82516
Internal energy at 298.15 K (Hartree): -437.816109
Enthalpy at 298.15 K (Hartree): -437.815164
Free energy at 298.15 K (Hartree): -437.859012
Heat capacity at 298.15 K (cal/mol K): 32.622
Atomization energy at 0 K (kcal/mol): -1587.3455113821
Atomization energy at 298.15 K (kcal/mol): -1595.886536381
Atomization enthalpy at 298.15 K (kcal/mol): -1604.775828875
Atomization free energy at 298.15 K (kcal/mol): -1478.8253599401