Molecule SMILES: OCC12CN1C=CC2=O
Rotational constants A, B, C (GHz): 2.7609, 1.70353, 1.20138
Dipole moment mu (Debye): 3.5983
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1007.0237
Zero-point vibrational energy (Hartree): 0.125395
Internal energy at 0 K (Hartree): -437.88299
Internal energy at 298.15 K (Hartree): -437.875491
Enthalpy at 298.15 K (Hartree): -437.874547
Free energy at 298.15 K (Hartree): -437.914936
Heat capacity at 298.15 K (cal/mol K): 28.873
Atomization energy at 0 K (kcal/mol): -1623.6343568521
Atomization energy at 298.15 K (kcal/mol): -1633.149275819
Atomization enthalpy at 298.15 K (kcal/mol): -1642.039195822
Atomization free energy at 298.15 K (kcal/mol): -1513.9181732561