Molecule SMILES: c1c(non1)OCC=O
Rotational constants A, B, C (GHz): 7.5811, 0.74064, 0.67758
Dipole moment mu (Debye): 2.3575
Isotropic polarizability alpha (Bohr^3): 61.06
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1502.9652
Zero-point vibrational energy (Hartree): 0.087214
Internal energy at 0 K (Hartree): -489.829834
Internal energy at 298.15 K (Hartree): -489.821882
Enthalpy at 298.15 K (Hartree): -489.820938
Free energy at 298.15 K (Hartree): -489.864122
Heat capacity at 298.15 K (cal/mol K): 26.81
Atomization energy at 0 K (kcal/mol): -1305.3410842551
Atomization energy at 298.15 K (kcal/mol): -1311.904828395
Atomization enthalpy at 298.15 K (kcal/mol): -1319.015760383
Atomization free energy at 298.15 K (kcal/mol): -1216.586838804