Molecule SMILES: CC1C2COCCCN12
Rotational constants A, B, C (GHz): 2.69956, 1.39897, 1.13758
Dipole moment mu (Debye): 1.7776
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1177.0537
Zero-point vibrational energy (Hartree): 0.196167
Internal energy at 0 K (Hartree): -404.319807
Internal energy at 298.15 K (Hartree): -404.311383
Enthalpy at 298.15 K (Hartree): -404.310439
Free energy at 298.15 K (Hartree): -404.352442
Heat capacity at 298.15 K (cal/mol K): 33.354
Atomization energy at 0 K (kcal/mol): -2033.3889487261
Atomization energy at 298.15 K (kcal/mol): -2047.655365841
Atomization enthalpy at 298.15 K (kcal/mol): -2060.103261874
Atomization free energy at 298.15 K (kcal/mol): -1884.248257187