Molecule SMILES: CC12OC1C(=O)NC2=O
Rotational constants A, B, C (GHz): 2.77778, 1.64768, 1.16967
Dipole moment mu (Debye): 1.9312
Isotropic polarizability alpha (Bohr^3): 62.86
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1006.2283
Zero-point vibrational energy (Hartree): 0.100675
Internal energy at 0 K (Hartree): -473.877395
Internal energy at 298.15 K (Hartree): -473.869763
Enthalpy at 298.15 K (Hartree): -473.868819
Free energy at 298.15 K (Hartree): -473.909554
Heat capacity at 298.15 K (cal/mol K): 28.353
Atomization energy at 0 K (kcal/mol): -1483.7902111481
Atomization energy at 298.15 K (kcal/mol): -1491.443938421
Atomization enthalpy at 298.15 K (kcal/mol): -1499.147866414
Atomization free energy at 298.15 K (kcal/mol): -1387.322625069