Molecule SMILES: CC1(CN(C1)C=O)C=O
Rotational constants A, B, C (GHz): 2.9581, 1.05262, 0.93097
Dipole moment mu (Debye): 4.2014
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1300.3453
Zero-point vibrational energy (Hartree): 0.145574
Internal energy at 0 K (Hartree): -439.104685
Internal energy at 298.15 K (Hartree): -439.09527
Enthalpy at 298.15 K (Hartree): -439.094325
Free energy at 298.15 K (Hartree): -439.140329
Heat capacity at 298.15 K (cal/mol K): 32.743
Atomization energy at 0 K (kcal/mol): -1762.4073446931
Atomization energy at 298.15 K (kcal/mol): -1772.4970619041
Atomization enthalpy at 298.15 K (kcal/mol): -1782.572346408
Atomization free energy at 298.15 K (kcal/mol): -1641.640727607