Molecule SMILES: C1C2C3CC(COC3)N12
Rotational constants A, B, C (GHz): 2.45182, 1.93875, 1.88974
Dipole moment mu (Debye): 1.4028
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 897.3662
Zero-point vibrational energy (Hartree): 0.175524
Internal energy at 0 K (Hartree): -403.119172
Internal energy at 298.15 K (Hartree): -403.112575
Enthalpy at 298.15 K (Hartree): -403.111631
Free energy at 298.15 K (Hartree): -403.149674
Heat capacity at 298.15 K (cal/mol K): 28.198
Atomization energy at 0 K (kcal/mol): -1907.8313004251
Atomization energy at 298.15 K (kcal/mol): -1921.4670709951
Atomization enthalpy at 298.15 K (kcal/mol): -1932.728975018
Atomization free energy at 298.15 K (kcal/mol): -1770.7230939611