Molecule SMILES: CCC(O)C1C(C)N1C
Rotational constants A, B, C (GHz): 2.44285, 1.06025, 0.87413
Dipole moment mu (Debye): 1.4261
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1476.8031
Zero-point vibrational energy (Hartree): 0.21474
Internal energy at 0 K (Hartree): -405.518444
Internal energy at 298.15 K (Hartree): -405.507164
Enthalpy at 298.15 K (Hartree): -405.50622
Free energy at 298.15 K (Hartree): -405.554905
Heat capacity at 298.15 K (cal/mol K): 40.841
Atomization energy at 0 K (kcal/mol): -2157.6928340451
Atomization energy at 298.15 K (kcal/mol): -2171.944190944
Atomization enthalpy at 298.15 K (kcal/mol): -2185.578078987
Atomization free energy at 298.15 K (kcal/mol): -1997.582030168