Molecule SMILES: CC(NC=O)C1CCO1
Rotational constants A, B, C (GHz): 2.60265, 1.12969, 0.93888
Dipole moment mu (Debye): 2.9197
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1318.5474
Zero-point vibrational energy (Hartree): 0.170593
Internal energy at 0 K (Hartree): -440.29743
Internal energy at 298.15 K (Hartree): -440.287893
Enthalpy at 298.15 K (Hartree): -440.286949
Free energy at 298.15 K (Hartree): -440.333283
Heat capacity at 298.15 K (cal/mol K): 33.882
Atomization energy at 0 K (kcal/mol): -1883.0139469841
Atomization energy at 298.15 K (kcal/mol): -1894.804213585
Atomization enthalpy at 298.15 K (kcal/mol): -1906.066117608
Atomization free energy at 298.15 K (kcal/mol): -1749.007517507