Molecule SMILES: CC1(CC1C=O)NC=O
Rotational constants A, B, C (GHz): 2.36995, 1.17063, 0.99487
Dipole moment mu (Debye): 5.8739
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1257.1297
Zero-point vibrational energy (Hartree): 0.1453
Internal energy at 0 K (Hartree): -439.107865
Internal energy at 298.15 K (Hartree): -439.098343
Enthalpy at 298.15 K (Hartree): -439.097398
Free energy at 298.15 K (Hartree): -439.142672
Heat capacity at 298.15 K (cal/mol K): 34.177
Atomization energy at 0 K (kcal/mol): -1764.4028233131
Atomization energy at 298.15 K (kcal/mol): -1774.4253970611
Atomization enthalpy at 298.15 K (kcal/mol): -1784.500681565
Atomization free energy at 298.15 K (kcal/mol): -1643.1109811941