Molecule SMILES: OC12CC(NC1=O)C=C2
Rotational constants A, B, C (GHz): 2.5572, 2.00805, 1.55255
Dipole moment mu (Debye): 3.5675
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 886.1327
Zero-point vibrational energy (Hartree): 0.126533
Internal energy at 0 K (Hartree): -437.915248
Internal energy at 298.15 K (Hartree): -437.908438
Enthalpy at 298.15 K (Hartree): -437.907493
Free energy at 298.15 K (Hartree): -437.945956
Heat capacity at 298.15 K (cal/mol K): 28.452
Atomization energy at 0 K (kcal/mol): -1643.8765421741
Atomization energy at 298.15 K (kcal/mol): -1653.8238148421
Atomization enthalpy at 298.15 K (kcal/mol): -1662.713107336
Atomization free energy at 298.15 K (kcal/mol): -1533.3835024361