Molecule SMILES: O=CC12CC(COC1)N2
Rotational constants A, B, C (GHz): 3.27917, 1.42854, 1.1957
Dipole moment mu (Debye): 2.68
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1049.2658
Zero-point vibrational energy (Hartree): 0.14921
Internal energy at 0 K (Hartree): -439.064862
Internal energy at 298.15 K (Hartree): -439.05732
Enthalpy at 298.15 K (Hartree): -439.056376
Free energy at 298.15 K (Hartree): -439.09701
Heat capacity at 298.15 K (cal/mol K): 29.198
Atomization energy at 0 K (kcal/mol): -1737.4180537861
Atomization energy at 298.15 K (kcal/mol): -1748.683095354
Atomization enthalpy at 298.15 K (kcal/mol): -1758.759007367
Atomization free energy at 298.15 K (kcal/mol): -1614.457665236