Molecule SMILES: O=C1C2C3CC(=O)C1N23
Rotational constants A, B, C (GHz): 2.66773, 1.91584, 1.37638
Dipole moment mu (Debye): 3.727
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 904.8504
Zero-point vibrational energy (Hartree): 0.101749
Internal energy at 0 K (Hartree): -436.683359
Internal energy at 298.15 K (Hartree): -436.676831
Enthalpy at 298.15 K (Hartree): -436.675887
Free energy at 298.15 K (Hartree): -436.714462
Heat capacity at 298.15 K (cal/mol K): 25.519
Atomization energy at 0 K (kcal/mol): -1498.7067275871
Atomization energy at 298.15 K (kcal/mol): -1507.053852305
Atomization enthalpy at 298.15 K (kcal/mol): -1514.757780298
Atomization free energy at 298.15 K (kcal/mol): -1401.8325156761