Molecule SMILES: CCn1cncc1OC
Rotational constants A, B, C (GHz): 2.01643, 1.69193, 0.99175
Dipole moment mu (Debye): 3.5116
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1224.9917
Zero-point vibrational energy (Hartree): 0.160076
Internal energy at 0 K (Hartree): -419.235453
Internal energy at 298.15 K (Hartree): -419.226321
Enthalpy at 298.15 K (Hartree): -419.225377
Free energy at 298.15 K (Hartree): -419.269909
Heat capacity at 298.15 K (cal/mol K): 32.815
Atomization energy at 0 K (kcal/mol): -1832.19450311
Atomization energy at 298.15 K (kcal/mol): -1843.350358112
Atomization enthalpy at 298.15 K (kcal/mol): -1854.01926613
Atomization free energy at 298.15 K (kcal/mol): -1703.944841199