Molecule SMILES: CC12CC3C1OCCN23
Rotational constants A, B, C (GHz): 2.68072, 1.70594, 1.61106
Dipole moment mu (Debye): 0.1047
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.0924
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 972.2344
Zero-point vibrational energy (Hartree): 0.172626
Internal energy at 0 K (Hartree): -403.086467
Internal energy at 298.15 K (Hartree): -403.079016
Enthalpy at 298.15 K (Hartree): -403.078072
Free energy at 298.15 K (Hartree): -403.11788
Heat capacity at 298.15 K (cal/mol K): 30.468
Atomization energy at 0 K (kcal/mol): -1887.3086185801
Atomization energy at 298.15 K (kcal/mol): -1900.4084964641
Atomization enthalpy at 298.15 K (kcal/mol): -1911.670400487
Atomization free energy at 298.15 K (kcal/mol): -1750.7720728151