Molecule SMILES: CC12CC(C3CO3)C1N2
Rotational constants A, B, C (GHz): 4.14679, 1.08719, 1.04146
Dipole moment mu (Debye): 2.9073
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3358
Electronic spatial extent r2 (Bohr^2): 1235.7594
Zero-point vibrational energy (Hartree): 0.171186
Internal energy at 0 K (Hartree): -403.088002
Internal energy at 298.15 K (Hartree): -403.079597
Enthalpy at 298.15 K (Hartree): -403.078653
Free energy at 298.15 K (Hartree): -403.121001
Heat capacity at 298.15 K (cal/mol K): 32.306
Atomization energy at 0 K (kcal/mol): -1888.2718448951
Atomization energy at 298.15 K (kcal/mol): -1900.7730791931
Atomization enthalpy at 298.15 K (kcal/mol): -1912.034983216
Atomization free energy at 298.15 K (kcal/mol): -1752.7305284041