Molecule SMILES: CN1C(CC1=O)C(C)=O
Rotational constants A, B, C (GHz): 2.90819, 1.19217, 0.98531
Dipole moment mu (Debye): 4.5611
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1244.4075
Zero-point vibrational energy (Hartree): 0.145296
Internal energy at 0 K (Hartree): -439.129761
Internal energy at 298.15 K (Hartree): -439.120026
Enthalpy at 298.15 K (Hartree): -439.119082
Free energy at 298.15 K (Hartree): -439.165336
Heat capacity at 298.15 K (cal/mol K): 33.623
Atomization energy at 0 K (kcal/mol): -1778.142760377
Atomization energy at 298.15 K (kcal/mol): -1788.031674708
Atomization enthalpy at 298.15 K (kcal/mol): -1798.107586721
Atomization free energy at 298.15 K (kcal/mol): -1657.33284517