Molecule SMILES: CC1CN1C1CCOC1
Rotational constants A, B, C (GHz): 3.42778, 1.07241, 0.94049
Dipole moment mu (Debye): 2.5452
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1334.7446
Zero-point vibrational energy (Hartree): 0.194991
Internal energy at 0 K (Hartree): -404.320849
Internal energy at 298.15 K (Hartree): -404.311797
Enthalpy at 298.15 K (Hartree): -404.310853
Free energy at 298.15 K (Hartree): -404.355623
Heat capacity at 298.15 K (cal/mol K): 33.721
Atomization energy at 0 K (kcal/mol): -2034.042813104
Atomization energy at 298.15 K (kcal/mol): -2047.9151545671
Atomization enthalpy at 298.15 K (kcal/mol): -2060.3630506
Atomization free energy at 298.15 K (kcal/mol): -1886.244363316