Molecule SMILES: C1CN1C1COCC=C1
Rotational constants A, B, C (GHz): 3.98675, 1.09346, 0.9059
Dipole moment mu (Debye): 1.0882
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1303.7681
Zero-point vibrational energy (Hartree): 0.172235
Internal energy at 0 K (Hartree): -403.112935
Internal energy at 298.15 K (Hartree): -403.10484
Enthalpy at 298.15 K (Hartree): -403.103896
Free energy at 298.15 K (Hartree): -403.145856
Heat capacity at 298.15 K (cal/mol K): 31.261
Atomization energy at 0 K (kcal/mol): -1903.917526792
Atomization energy at 298.15 K (kcal/mol): -1916.6132888801
Atomization enthalpy at 298.15 K (kcal/mol): -1927.875192903
Atomization free energy at 298.15 K (kcal/mol): -1768.327264599