Molecule SMILES: CC1N=COC(=O)C1O
Rotational constants A, B, C (GHz): 2.64145, 1.58346, 1.20357
Dipole moment mu (Debye): 1.4488
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1038.9639
Zero-point vibrational energy (Hartree): 0.124133
Internal energy at 0 K (Hartree): -475.060463
Internal energy at 298.15 K (Hartree): -475.052208
Enthalpy at 298.15 K (Hartree): -475.051264
Free energy at 298.15 K (Hartree): -475.093359
Heat capacity at 298.15 K (cal/mol K): 30.512
Atomization energy at 0 K (kcal/mol): -1598.3244088461
Atomization energy at 298.15 K (kcal/mol): -1607.3643035
Atomization enthalpy at 298.15 K (kcal/mol): -1616.254223503
Atomization free energy at 298.15 K (kcal/mol): -1488.948335128