Molecule SMILES: CC(NC=O)C1(O)CC1
Rotational constants A, B, C (GHz): 2.76018, 1.0279, 0.97483
Dipole moment mu (Debye): 3.5196
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1326.7647
Zero-point vibrational energy (Hartree): 0.169144
Internal energy at 0 K (Hartree): -440.299431
Internal energy at 298.15 K (Hartree): -440.289503
Enthalpy at 298.15 K (Hartree): -440.288559
Free energy at 298.15 K (Hartree): -440.335038
Heat capacity at 298.15 K (cal/mol K): 36.524
Atomization energy at 0 K (kcal/mol): -1884.2695924931
Atomization energy at 298.15 K (kcal/mol): -1895.814503075
Atomization enthalpy at 298.15 K (kcal/mol): -1907.0764070981
Atomization free energy at 298.15 K (kcal/mol): -1750.108795802