Molecule SMILES: CN1C2CCOCC12
Rotational constants A, B, C (GHz): 3.0372, 2.09916, 1.82541
Dipole moment mu (Debye): 1.1726
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 840.2895
Zero-point vibrational energy (Hartree): 0.167714
Internal energy at 0 K (Hartree): -365.032477
Internal energy at 298.15 K (Hartree): -365.025241
Enthalpy at 298.15 K (Hartree): -365.024297
Free energy at 298.15 K (Hartree): -365.063531
Heat capacity at 298.15 K (cal/mol K): 28.368
Atomization energy at 0 K (kcal/mol): -1757.277458618
Atomization energy at 298.15 K (kcal/mol): -1769.623070684
Atomization enthalpy at 298.15 K (kcal/mol): -1780.292606211
Atomization free energy at 298.15 K (kcal/mol): -1629.642755527