Molecule SMILES: CN=c1oc(no1)OC
Rotational constants A, B, C (GHz): 6.73141, 0.9122, 0.81154
Dipole moment mu (Debye): 2.7403
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1381.9027
Zero-point vibrational energy (Hartree): 0.110971
Internal energy at 0 K (Hartree): -491.056274
Internal energy at 298.15 K (Hartree): -491.047389
Enthalpy at 298.15 K (Hartree): -491.046445
Free energy at 298.15 K (Hartree): -491.090998
Heat capacity at 298.15 K (cal/mol K): 30.022
Atomization energy at 0 K (kcal/mol): -1447.091602301
Atomization energy at 298.15 K (kcal/mol): -1454.846986032
Atomization enthalpy at 298.15 K (kcal/mol): -1463.14391003
Atomization free energy at 298.15 K (kcal/mol): -1345.239989002