Molecule SMILES: N=C1CC23CC(O2)C3O1
Rotational constants A, B, C (GHz): 4.21485, 1.4792, 1.34748
Dipole moment mu (Debye): 3.7493
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 954.4612
Zero-point vibrational energy (Hartree): 0.125396
Internal energy at 0 K (Hartree): -437.811882
Internal energy at 298.15 K (Hartree): -437.805374
Enthalpy at 298.15 K (Hartree): -437.80443
Free energy at 298.15 K (Hartree): -437.842659
Heat capacity at 298.15 K (cal/mol K): 26.788
Atomization energy at 0 K (kcal/mol): -1579.0134468801
Atomization energy at 298.15 K (kcal/mol): -1589.150227266
Atomization enthalpy at 298.15 K (kcal/mol): -1598.040147269
Atomization free energy at 298.15 K (kcal/mol): -1468.5637052631