Molecule SMILES: O=CC1C2CC(=O)N12
Rotational constants A, B, C (GHz): 3.23737, 2.31152, 1.81682
Dipole moment mu (Debye): 4.9425
Isotropic polarizability alpha (Bohr^3): 59.34
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 739.6982
Zero-point vibrational energy (Hartree): 0.094438
Internal energy at 0 K (Hartree): -398.579162
Internal energy at 298.15 K (Hartree): -398.572438
Enthalpy at 298.15 K (Hartree): -398.571494
Free energy at 298.15 K (Hartree): -398.610099
Heat capacity at 298.15 K (cal/mol K): 24.635
Atomization energy at 0 K (kcal/mol): -1337.1702232621
Atomization energy at 298.15 K (kcal/mol): -1344.5051759631
Atomization enthalpy at 298.15 K (kcal/mol): -1351.61673546
Atomization free energy at 298.15 K (kcal/mol): -1249.3189632621