Molecule SMILES: CC12CC(NC=N1)C2=O
Rotational constants A, B, C (GHz): 2.41977, 1.91539, 1.50752
Dipole moment mu (Debye): 4.0784
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 941.3882
Zero-point vibrational energy (Hartree): 0.136928
Internal energy at 0 K (Hartree): -418.014257
Internal energy at 298.15 K (Hartree): -418.006574
Enthalpy at 298.15 K (Hartree): -418.00563
Free energy at 298.15 K (Hartree): -418.045982
Heat capacity at 298.15 K (cal/mol K): 30.137
Atomization energy at 0 K (kcal/mol): -1693.73464226
Atomization energy at 298.15 K (kcal/mol): -1704.0226523151
Atomization enthalpy at 298.15 K (kcal/mol): -1713.505568323
Atomization free energy at 298.15 K (kcal/mol): -1577.142215042