Molecule SMILES: CC1(CC(=O)O1)C(N)=O
Rotational constants A, B, C (GHz): 2.87796, 1.2796, 1.11543
Dipole moment mu (Debye): 1.3274
Isotropic polarizability alpha (Bohr^3): 65
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1113.4932
Zero-point vibrational energy (Hartree): 0.122933
Internal energy at 0 K (Hartree): -475.093289
Internal energy at 298.15 K (Hartree): -475.08448
Enthalpy at 298.15 K (Hartree): -475.083535
Free energy at 298.15 K (Hartree): -475.127164
Heat capacity at 298.15 K (cal/mol K): 32.432
Atomization energy at 0 K (kcal/mol): -1618.9230192801
Atomization energy at 298.15 K (kcal/mol): -1627.615273948
Atomization enthalpy at 298.15 K (kcal/mol): -1636.504566442
Atomization free energy at 298.15 K (kcal/mol): -1510.1612768731