Molecule SMILES: CCC(O)C1NC1CO
Rotational constants A, B, C (GHz): 3.21941, 0.77884, 0.73093
Dipole moment mu (Debye): 3.2327
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1663.3442
Zero-point vibrational energy (Hartree): 0.192757
Internal energy at 0 K (Hartree): -441.451843
Internal energy at 298.15 K (Hartree): -441.441119
Enthalpy at 298.15 K (Hartree): -441.440175
Free energy at 298.15 K (Hartree): -441.488784
Heat capacity at 298.15 K (cal/mol K): 38.52
Atomization energy at 0 K (kcal/mol): -1979.566874287
Atomization energy at 298.15 K (kcal/mol): -1992.389393193
Atomization enthalpy at 298.15 K (kcal/mol): -2004.837289226
Atomization free energy at 298.15 K (kcal/mol): -1832.87221283