Molecule SMILES: OC12CC1(NC2=O)C=O
Rotational constants A, B, C (GHz): 3.12611, 1.36264, 1.14128
Dipole moment mu (Debye): 2.7702
Isotropic polarizability alpha (Bohr^3): 65.45
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1040.4456
Zero-point vibrational energy (Hartree): 0.09893
Internal energy at 0 K (Hartree): -473.813742
Internal energy at 298.15 K (Hartree): -473.805531
Enthalpy at 298.15 K (Hartree): -473.804587
Free energy at 298.15 K (Hartree): -473.846636
Heat capacity at 298.15 K (cal/mol K): 29.943
Atomization energy at 0 K (kcal/mol): -1443.847380771
Atomization energy at 298.15 K (kcal/mol): -1451.137780333
Atomization enthalpy at 298.15 K (kcal/mol): -1458.8417083261
Atomization free energy at 298.15 K (kcal/mol): -1347.841013807