Molecule SMILES: CC12CC(COC1=O)N2
Rotational constants A, B, C (GHz): 2.40205, 2.04275, 1.34559
Dipole moment mu (Debye): 3.5351
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 974.3802
Zero-point vibrational energy (Hartree): 0.14946
Internal energy at 0 K (Hartree): -439.10663
Internal energy at 298.15 K (Hartree): -439.09902
Enthalpy at 298.15 K (Hartree): -439.098076
Free energy at 298.15 K (Hartree): -439.138445
Heat capacity at 298.15 K (cal/mol K): 29.893
Atomization energy at 0 K (kcal/mol): -1763.6278496981
Atomization energy at 298.15 K (kcal/mol): -1774.850220654
Atomization enthalpy at 298.15 K (kcal/mol): -1784.926132667
Atomization free energy at 298.15 K (kcal/mol): -1640.458500651