Molecule SMILES: CN1C=C(CC1=O)CO
Rotational constants A, B, C (GHz): 3.44526, 1.0456, 0.81437
Dipole moment mu (Debye): 3.5573
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1375.129
Zero-point vibrational energy (Hartree): 0.146673
Internal energy at 0 K (Hartree): -439.126206
Internal energy at 298.15 K (Hartree): -439.116759
Enthalpy at 298.15 K (Hartree): -439.115814
Free energy at 298.15 K (Hartree): -439.160929
Heat capacity at 298.15 K (cal/mol K): 33.385
Atomization energy at 0 K (kcal/mol): -1775.9119658821
Atomization energy at 298.15 K (kcal/mol): -1785.981602805
Atomization enthalpy at 298.15 K (kcal/mol): -1796.056887309
Atomization free energy at 298.15 K (kcal/mol): -1654.567413007