Molecule SMILES: CC12CC(=O)C1OC=N2
Rotational constants A, B, C (GHz): 2.52585, 1.78471, 1.31597
Dipole moment mu (Debye): 2.0718
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 979.6994
Zero-point vibrational energy (Hartree): 0.123889
Internal energy at 0 K (Hartree): -437.90499
Internal energy at 298.15 K (Hartree): -437.897368
Enthalpy at 298.15 K (Hartree): -437.896424
Free energy at 298.15 K (Hartree): -437.937371
Heat capacity at 298.15 K (cal/mol K): 28.969
Atomization energy at 0 K (kcal/mol): -1637.4395548521
Atomization energy at 298.15 K (kcal/mol): -1646.877290212
Atomization enthalpy at 298.15 K (kcal/mol): -1655.7672102151
Atomization free energy at 298.15 K (kcal/mol): -1527.996337671