Molecule SMILES: N=C1COCC2CC2O1
Rotational constants A, B, C (GHz): 2.58739, 1.72238, 1.15835
Dipole moment mu (Debye): 2.074
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1058.4614
Zero-point vibrational energy (Hartree): 0.149236
Internal energy at 0 K (Hartree): -439.058891
Internal energy at 298.15 K (Hartree): -439.051265
Enthalpy at 298.15 K (Hartree): -439.05032
Free energy at 298.15 K (Hartree): -439.0912
Heat capacity at 298.15 K (cal/mol K): 29.665
Atomization energy at 0 K (kcal/mol): -1733.6711975471
Atomization energy at 298.15 K (kcal/mol): -1744.883528359
Atomization enthalpy at 298.15 K (kcal/mol): -1754.958812863
Atomization free energy at 298.15 K (kcal/mol): -1610.811837946