Molecule SMILES: CN1C(CC1C=O)C=O
Rotational constants A, B, C (GHz): 2.93302, 1.07293, 0.91816
Dipole moment mu (Debye): 3.3373
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1291.009
Zero-point vibrational energy (Hartree): 0.144601
Internal energy at 0 K (Hartree): -439.067925
Internal energy at 298.15 K (Hartree): -439.058429
Enthalpy at 298.15 K (Hartree): -439.057485
Free energy at 298.15 K (Hartree): -439.103705
Heat capacity at 298.15 K (cal/mol K): 32.862
Atomization energy at 0 K (kcal/mol): -1739.340113853
Atomization energy at 298.15 K (kcal/mol): -1749.379002835
Atomization enthalpy at 298.15 K (kcal/mol): -1759.454914848
Atomization free energy at 298.15 K (kcal/mol): -1618.658837991