Molecule SMILES: CC(C)(O)C1(CO)CN1
Rotational constants A, B, C (GHz): 2.43402, 1.28193, 1.11984
Dipole moment mu (Debye): 3.7571
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1220.3983
Zero-point vibrational energy (Hartree): 0.192326
Internal energy at 0 K (Hartree): -441.460143
Internal energy at 298.15 K (Hartree): -441.449871
Enthalpy at 298.15 K (Hartree): -441.448927
Free energy at 298.15 K (Hartree): -441.494732
Heat capacity at 298.15 K (cal/mol K): 39.315
Atomization energy at 0 K (kcal/mol): -1984.7751989871
Atomization energy at 298.15 K (kcal/mol): -1997.881351961
Atomization enthalpy at 298.15 K (kcal/mol): -2010.329247994
Atomization free energy at 298.15 K (kcal/mol): -1836.604636362