Molecule SMILES: CCOC12CC1N1CC21
Rotational constants A, B, C (GHz): 4.16446, 1.00021, 0.93355
Dipole moment mu (Debye): 2.3808
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1345.4662
Zero-point vibrational energy (Hartree): 0.169681
Internal energy at 0 K (Hartree): -403.046503
Internal energy at 298.15 K (Hartree): -403.037884
Enthalpy at 298.15 K (Hartree): -403.036939
Free energy at 298.15 K (Hartree): -403.080285
Heat capacity at 298.15 K (cal/mol K): 32.961
Atomization energy at 0 K (kcal/mol): -1862.230848904
Atomization energy at 298.15 K (kcal/mol): -1874.5977962761
Atomization enthalpy at 298.15 K (kcal/mol): -1885.85907279
Atomization free energy at 298.15 K (kcal/mol): -1727.18087196