Molecule SMILES: Cc1cnoc1OC=O
Rotational constants A, B, C (GHz): 3.21747, 1.17554, 0.87745
Dipole moment mu (Debye): 3.1469
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1236.8405
Zero-point vibrational energy (Hartree): 0.099454
Internal energy at 0 K (Hartree): -473.83593
Internal energy at 298.15 K (Hartree): -473.827598
Enthalpy at 298.15 K (Hartree): -473.826654
Free energy at 298.15 K (Hartree): -473.870116
Heat capacity at 298.15 K (cal/mol K): 28.459
Atomization energy at 0 K (kcal/mol): -1457.7705504631
Atomization energy at 298.15 K (kcal/mol): -1464.985021436
Atomization enthalpy at 298.15 K (kcal/mol): -1472.688949429
Atomization free energy at 298.15 K (kcal/mol): -1362.574925127