Molecule SMILES: COC1C(N)C1(O)C#N
Rotational constants A, B, C (GHz): 2.22714, 1.36611, 1.08613
Dipole moment mu (Debye): 5.1908
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1169.4323
Zero-point vibrational energy (Hartree): 0.134507
Internal energy at 0 K (Hartree): -455.113001
Internal energy at 298.15 K (Hartree): -455.103515
Enthalpy at 298.15 K (Hartree): -455.102571
Free energy at 298.15 K (Hartree): -455.147165
Heat capacity at 298.15 K (cal/mol K): 34.341
Atomization energy at 0 K (kcal/mol): -1619.021538193
Atomization energy at 298.15 K (kcal/mol): -1628.1775220121
Atomization enthalpy at 298.15 K (kcal/mol): -1637.6604380201
Atomization free energy at 298.15 K (kcal/mol): -1503.703581754