Molecule SMILES: CN=C1CC(C)C(=O)O1
Rotational constants A, B, C (GHz): 3.39224, 1.13643, 0.88097
Dipole moment mu (Debye): 2.3974
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1321.6751
Zero-point vibrational energy (Hartree): 0.146879
Internal energy at 0 K (Hartree): -439.149125
Internal energy at 298.15 K (Hartree): -439.140043
Enthalpy at 298.15 K (Hartree): -439.139098
Free energy at 298.15 K (Hartree): -439.183598
Heat capacity at 298.15 K (cal/mol K): 32.441
Atomization energy at 0 K (kcal/mol): -1790.2938446531
Atomization energy at 298.15 K (kcal/mol): -1800.5925223611
Atomization enthalpy at 298.15 K (kcal/mol): -1810.667806865
Atomization free energy at 298.15 K (kcal/mol): -1668.7924145281