Molecule SMILES: CCOc1cnno1
Rotational constants A, B, C (GHz): 7.81782, 1.16858, 1.02975
Dipole moment mu (Debye): 4.2179
Isotropic polarizability alpha (Bohr^3): 61.95
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1093.1478
Zero-point vibrational energy (Hartree): 0.105657
Internal energy at 0 K (Hartree): -415.833772
Internal energy at 298.15 K (Hartree): -415.826059
Enthalpy at 298.15 K (Hartree): -415.825114
Free energy at 298.15 K (Hartree): -415.866566
Heat capacity at 298.15 K (cal/mol K): 26.66
Atomization energy at 0 K (kcal/mol): -1347.9934984941
Atomization energy at 298.15 K (kcal/mol): -1355.595770029
Atomization enthalpy at 298.15 K (kcal/mol): -1363.299698022
Atomization free energy at 298.15 K (kcal/mol): -1254.313934902