Molecule SMILES: CC(=O)NCC1(CC1)O
Rotational constants A, B, C (GHz): 3.23796, 0.95874, 0.85751
Dipole moment mu (Debye): 2.8429
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1424.7668
Zero-point vibrational energy (Hartree): 0.16874
Internal energy at 0 K (Hartree): -440.305519
Internal energy at 298.15 K (Hartree): -440.295173
Enthalpy at 298.15 K (Hartree): -440.294229
Free energy at 298.15 K (Hartree): -440.342179
Heat capacity at 298.15 K (cal/mol K): 37.033
Atomization energy at 0 K (kcal/mol): -1888.089867285
Atomization energy at 298.15 K (kcal/mol): -1899.372479105
Atomization enthalpy at 298.15 K (kcal/mol): -1910.634383128
Atomization free energy at 298.15 K (kcal/mol): -1754.589837571