Molecule SMILES: OC12C3C=CN(C13)C2=O
Rotational constants A, B, C (GHz): 2.65142, 2.11119, 1.46461
Dipole moment mu (Debye): 4.0219
Isotropic polarizability alpha (Bohr^3): 65.13
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 867.4198
Zero-point vibrational energy (Hartree): 0.100848
Internal energy at 0 K (Hartree): -436.646036
Internal energy at 298.15 K (Hartree): -436.639143
Enthalpy at 298.15 K (Hartree): -436.638199
Free energy at 298.15 K (Hartree): -436.677101
Heat capacity at 298.15 K (cal/mol K): 27.155
Atomization energy at 0 K (kcal/mol): -1475.28620918
Atomization energy at 298.15 K (kcal/mol): -1483.404293113
Atomization enthalpy at 298.15 K (kcal/mol): -1491.108221106
Atomization free energy at 298.15 K (kcal/mol): -1378.3881519271