Molecule SMILES: O=C1C2CC(=O)CC1N2
Rotational constants A, B, C (GHz): 2.94976, 1.39011, 1.3537
Dipole moment mu (Debye): 2.5949
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1002.9324
Zero-point vibrational energy (Hartree): 0.125346
Internal energy at 0 K (Hartree): -437.900183
Internal energy at 298.15 K (Hartree): -437.892873
Enthalpy at 298.15 K (Hartree): -437.891929
Free energy at 298.15 K (Hartree): -437.932535
Heat capacity at 298.15 K (cal/mol K): 28.089
Atomization energy at 0 K (kcal/mol): -1634.4231190891
Atomization energy at 298.15 K (kcal/mol): -1644.056637257
Atomization enthalpy at 298.15 K (kcal/mol): -1652.94655726
Atomization free energy at 298.15 K (kcal/mol): -1524.961704147