Molecule SMILES: CC1(O)C2CC1N2C=O
Rotational constants A, B, C (GHz): 2.89305, 1.56033, 1.20421
Dipole moment mu (Debye): 3.5829
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1053.0345
Zero-point vibrational energy (Hartree): 0.146558
Internal energy at 0 K (Hartree): -439.034073
Internal energy at 298.15 K (Hartree): -439.025818
Enthalpy at 298.15 K (Hartree): -439.024874
Free energy at 298.15 K (Hartree): -439.066538
Heat capacity at 298.15 K (cal/mol K): 32.093
Atomization energy at 0 K (kcal/mol): -1718.0976791851
Atomization energy at 298.15 K (kcal/mol): -1728.9153068361
Atomization enthalpy at 298.15 K (kcal/mol): -1738.991218849
Atomization free energy at 298.15 K (kcal/mol): -1595.336210988