Molecule SMILES: CCOc1cnon1
Rotational constants A, B, C (GHz): 7.70138, 1.15599, 1.01793
Dipole moment mu (Debye): 3.6027
Isotropic polarizability alpha (Bohr^3): 60.1
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1103.7538
Zero-point vibrational energy (Hartree): 0.106832
Internal energy at 0 K (Hartree): -415.81435
Internal energy at 298.15 K (Hartree): -415.807084
Enthalpy at 298.15 K (Hartree): -415.80614
Free energy at 298.15 K (Hartree): -415.8466
Heat capacity at 298.15 K (cal/mol K): 25.526
Atomization energy at 0 K (kcal/mol): -1335.806018696
Atomization energy at 298.15 K (kcal/mol): -1343.688786754
Atomization enthalpy at 298.15 K (kcal/mol): -1351.393342256
Atomization free energy at 298.15 K (kcal/mol): -1241.785090208