Molecule SMILES: CC(O)C1CC2NC12
Rotational constants A, B, C (GHz): 3.85215, 1.5271, 1.26715
Dipole moment mu (Debye): 2.4382
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1010.0486
Zero-point vibrational energy (Hartree): 0.165394
Internal energy at 0 K (Hartree): -365.013109
Internal energy at 298.15 K (Hartree): -365.004985
Enthalpy at 298.15 K (Hartree): -365.004041
Free energy at 298.15 K (Hartree): -365.04549
Heat capacity at 298.15 K (cal/mol K): 31.027
Atomization energy at 0 K (kcal/mol): -1745.123864306
Atomization energy at 298.15 K (kcal/mol): -1756.91224838
Atomization enthalpy at 298.15 K (kcal/mol): -1767.581783907
Atomization free energy at 298.15 K (kcal/mol): -1618.321865658