Molecule SMILES: C1CC1CC(=O)C(=O)N
Rotational constants A, B, C (GHz): 3.91493, 0.84769, 0.74414
Dipole moment mu (Debye): 1.2395
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1523.6755
Zero-point vibrational energy (Hartree): 0.146224
Internal energy at 0 K (Hartree): -439.123914
Internal energy at 298.15 K (Hartree): -439.114414
Enthalpy at 298.15 K (Hartree): -439.11347
Free energy at 298.15 K (Hartree): -439.159582
Heat capacity at 298.15 K (cal/mol K): 34.137
Atomization energy at 0 K (kcal/mol): -1774.473715254
Atomization energy at 298.15 K (kcal/mol): -1784.5100942001
Atomization enthalpy at 298.15 K (kcal/mol): -1794.586006213
Atomization free energy at 298.15 K (kcal/mol): -1653.722158384