Molecule SMILES: CC1OC11CNCC1=O
Rotational constants A, B, C (GHz): 2.69471, 1.42991, 1.07968
Dipole moment mu (Debye): 2.3506
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1149.4843
Zero-point vibrational energy (Hartree): 0.147392
Internal energy at 0 K (Hartree): -439.081004
Internal energy at 298.15 K (Hartree): -439.072472
Enthalpy at 298.15 K (Hartree): -439.071528
Free energy at 298.15 K (Hartree): -439.114412
Heat capacity at 298.15 K (cal/mol K): 31.686
Atomization energy at 0 K (kcal/mol): -1747.5473040641
Atomization energy at 298.15 K (kcal/mol): -1758.1911117221
Atomization enthalpy at 298.15 K (kcal/mol): -1768.267023735
Atomization free energy at 298.15 K (kcal/mol): -1625.3775768541