Molecule SMILES: CC12CC3(COC3)C1N2
Rotational constants A, B, C (GHz): 4.08737, 1.11392, 1.03737
Dipole moment mu (Debye): 1.7068
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1222.243
Zero-point vibrational energy (Hartree): 0.171081
Internal energy at 0 K (Hartree): -403.08619
Internal energy at 298.15 K (Hartree): -403.077826
Enthalpy at 298.15 K (Hartree): -403.076882
Free energy at 298.15 K (Hartree): -403.11937
Heat capacity at 298.15 K (cal/mol K): 31.985
Atomization energy at 0 K (kcal/mol): -1887.1347985871
Atomization energy at 298.15 K (kcal/mol): -1899.6617607541
Atomization enthalpy at 298.15 K (kcal/mol): -1910.923664777
Atomization free energy at 298.15 K (kcal/mol): -1751.7070612251