Molecule SMILES: O=C1C2C3C(CC2=O)N13
Rotational constants A, B, C (GHz): 2.7213, 1.8998, 1.42624
Dipole moment mu (Debye): 4.0386
Isotropic polarizability alpha (Bohr^3): 65.02
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 890.3354
Zero-point vibrational energy (Hartree): 0.101678
Internal energy at 0 K (Hartree): -436.68788
Internal energy at 298.15 K (Hartree): -436.681318
Enthalpy at 298.15 K (Hartree): -436.680374
Free energy at 298.15 K (Hartree): -436.71904
Heat capacity at 298.15 K (cal/mol K): 25.62
Atomization energy at 0 K (kcal/mol): -1501.5436957761
Atomization energy at 298.15 K (kcal/mol): -1509.8694851881
Atomization enthalpy at 298.15 K (kcal/mol): -1517.573413181
Atomization free energy at 298.15 K (kcal/mol): -1404.705251878