Molecule SMILES: OC12C3CN3C1CC2=O
Rotational constants A, B, C (GHz): 2.5278, 1.77035, 1.47567
Dipole moment mu (Debye): 2.2798
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 935.1517
Zero-point vibrational energy (Hartree): 0.123216
Internal energy at 0 K (Hartree): -437.815536
Internal energy at 298.15 K (Hartree): -437.808017
Enthalpy at 298.15 K (Hartree): -437.807073
Free energy at 298.15 K (Hartree): -437.847278
Heat capacity at 298.15 K (cal/mol K): 29.584
Atomization energy at 0 K (kcal/mol): -1581.3063647661
Atomization energy at 298.15 K (kcal/mol): -1590.8087335531
Atomization enthalpy at 298.15 K (kcal/mol): -1599.698653556
Atomization free energy at 298.15 K (kcal/mol): -1471.462169334