Molecule SMILES: CC12CC3(O)C1N2C3=O
Rotational constants A, B, C (GHz): 2.93247, 1.60789, 1.25612
Dipole moment mu (Debye): 5.4471
Isotropic polarizability alpha (Bohr^3): 69
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1008.9436
Zero-point vibrational energy (Hartree): 0.122791
Internal energy at 0 K (Hartree): -437.846163
Internal energy at 298.15 K (Hartree): -437.838246
Enthalpy at 298.15 K (Hartree): -437.837302
Free energy at 298.15 K (Hartree): -437.878163
Heat capacity at 298.15 K (cal/mol K): 30.61
Atomization energy at 0 K (kcal/mol): -1600.5250829091
Atomization energy at 298.15 K (kcal/mol): -1609.7777031141
Atomization enthalpy at 298.15 K (kcal/mol): -1618.6676231171
Atomization free energy at 298.15 K (kcal/mol): -1490.842784799