Molecule SMILES: CN1CC(C)(CO)C1=O
Rotational constants A, B, C (GHz): 2.59338, 1.26081, 1.09893
Dipole moment mu (Debye): 4.2008
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1218.5909
Zero-point vibrational energy (Hartree): 0.169992
Internal energy at 0 K (Hartree): -440.310772
Internal energy at 298.15 K (Hartree): -440.300859
Enthalpy at 298.15 K (Hartree): -440.299914
Free energy at 298.15 K (Hartree): -440.345459
Heat capacity at 298.15 K (cal/mol K): 35.623
Atomization energy at 0 K (kcal/mol): -1891.386172062
Atomization energy at 298.15 K (kcal/mol): -1902.9404952791
Atomization enthalpy at 298.15 K (kcal/mol): -1914.201771793
Atomization free energy at 298.15 K (kcal/mol): -1756.648067091