Molecule SMILES: CC1(CN=COC1=O)C
Rotational constants A, B, C (GHz): 2.29283, 1.80864, 1.31853
Dipole moment mu (Debye): 2.103
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1020.003
Zero-point vibrational energy (Hartree): 0.147316
Internal energy at 0 K (Hartree): -439.139308
Internal energy at 298.15 K (Hartree): -439.130737
Enthalpy at 298.15 K (Hartree): -439.129793
Free energy at 298.15 K (Hartree): -439.172173
Heat capacity at 298.15 K (cal/mol K): 32.248
Atomization energy at 0 K (kcal/mol): -1784.1335888001
Atomization energy at 298.15 K (kcal/mol): -1794.7529236071
Atomization enthalpy at 298.15 K (kcal/mol): -1804.8288356201
Atomization free energy at 298.15 K (kcal/mol): -1661.623124203