Molecule SMILES: O=CC(=O)C1C2CN1C2
Rotational constants A, B, C (GHz): 3.23097, 1.28506, 1.04673
Dipole moment mu (Debye): 1.9572
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.1028
HOMO-LUMO gap (Hartree): 0.1438
Electronic spatial extent r2 (Bohr^2): 1131.9833
Zero-point vibrational energy (Hartree): 0.123777
Internal energy at 0 K (Hartree): -437.806299
Internal energy at 298.15 K (Hartree): -437.798507
Enthalpy at 298.15 K (Hartree): -437.797563
Free energy at 298.15 K (Hartree): -437.839689
Heat capacity at 298.15 K (cal/mol K): 28.37
Atomization energy at 0 K (kcal/mol): -1575.5100641331
Atomization energy at 298.15 K (kcal/mol): -1584.841122963
Atomization enthalpy at 298.15 K (kcal/mol): -1593.7310429661
Atomization free energy at 298.15 K (kcal/mol): -1466.7000035331