Molecule SMILES: CCOc1c(nco1)O
Rotational constants A, B, C (GHz): 3.29925, 1.09287, 0.8591
Dipole moment mu (Debye): 1.5512
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1325.4508
Zero-point vibrational energy (Hartree): 0.123451
Internal energy at 0 K (Hartree): -475.041372
Internal energy at 298.15 K (Hartree): -475.032603
Enthalpy at 298.15 K (Hartree): -475.031659
Free energy at 298.15 K (Hartree): -475.076221
Heat capacity at 298.15 K (cal/mol K): 30.96
Atomization energy at 0 K (kcal/mol): -1586.3446345271
Atomization energy at 298.15 K (kcal/mol): -1595.061989555
Atomization enthalpy at 298.15 K (kcal/mol): -1603.951909558
Atomization free energy at 298.15 K (kcal/mol): -1478.194085886