Molecule SMILES: CN=C1OC=CC=C1C
Rotational constants A, B, C (GHz): 2.41967, 1.65351, 0.99427
Dipole moment mu (Debye): 2.3529
Isotropic polarizability alpha (Bohr^3): 87
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1186.9158
Zero-point vibrational energy (Hartree): 0.147429
Internal energy at 0 K (Hartree): -401.987624
Internal energy at 298.15 K (Hartree): -401.978884
Enthalpy at 298.15 K (Hartree): -401.977939
Free energy at 298.15 K (Hartree): -402.021168
Heat capacity at 298.15 K (cal/mol K): 32.141
Atomization energy at 0 K (kcal/mol): -1825.626366407
Atomization energy at 298.15 K (kcal/mol): -1836.140279702
Atomization enthalpy at 298.15 K (kcal/mol): -1846.215564206
Atomization free energy at 298.15 K (kcal/mol): -1703.798004093