Molecule SMILES: OCC12CC3(CC3)C1N2
Rotational constants A, B, C (GHz): 4.40587, 0.98317, 0.93417
Dipole moment mu (Debye): 1.951
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1320.8383
Zero-point vibrational energy (Hartree): 0.17135
Internal energy at 0 K (Hartree): -403.085779
Internal energy at 298.15 K (Hartree): -403.077208
Enthalpy at 298.15 K (Hartree): -403.076264
Free energy at 298.15 K (Hartree): -403.119249
Heat capacity at 298.15 K (cal/mol K): 33.157
Atomization energy at 0 K (kcal/mol): -1886.8768923881
Atomization energy at 298.15 K (kcal/mol): -1899.2739601921
Atomization enthalpy at 298.15 K (kcal/mol): -1910.535864215
Atomization free energy at 298.15 K (kcal/mol): -1751.6311326361