Molecule SMILES: CC12CC(C3NC13)C2O
Rotational constants A, B, C (GHz): 2.23074, 1.90286, 1.54233
Dipole moment mu (Debye): 1.6463
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 982.9169
Zero-point vibrational energy (Hartree): 0.172348
Internal energy at 0 K (Hartree): -403.095999
Internal energy at 298.15 K (Hartree): -403.088164
Enthalpy at 298.15 K (Hartree): -403.08722
Free energy at 298.15 K (Hartree): -403.127632
Heat capacity at 298.15 K (cal/mol K): 32.217
Atomization energy at 0 K (kcal/mol): -1893.290034368
Atomization energy at 298.15 K (kcal/mol): -1906.1489487961
Atomization enthalpy at 298.15 K (kcal/mol): -1917.410852819
Atomization free energy at 298.15 K (kcal/mol): -1756.8915405831