Molecule SMILES: CN1C(=O)CC=C1C=O
Rotational constants A, B, C (GHz): 3.01562, 1.41122, 0.97294
Dipole moment mu (Debye): 3.0387
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0732
HOMO-LUMO gap (Hartree): 0.1555
Electronic spatial extent r2 (Bohr^2): 1144.8598
Zero-point vibrational energy (Hartree): 0.123563
Internal energy at 0 K (Hartree): -437.94575
Internal energy at 298.15 K (Hartree): -437.937247
Enthalpy at 298.15 K (Hartree): -437.936303
Free energy at 298.15 K (Hartree): -437.979215
Heat capacity at 298.15 K (cal/mol K): 30.489
Atomization energy at 0 K (kcal/mol): -1663.016821692
Atomization energy at 298.15 K (kcal/mol): -1671.901721623
Atomization enthalpy at 298.15 K (kcal/mol): -1680.791641626
Atomization free energy at 298.15 K (kcal/mol): -1554.253824267