Molecule SMILES: C1C2N1CC1OCC=C21
Rotational constants A, B, C (GHz): 3.69393, 1.52621, 1.2203
Dipole moment mu (Debye): 1.8939
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1022.4711
Zero-point vibrational energy (Hartree): 0.150322
Internal energy at 0 K (Hartree): -401.914339
Internal energy at 298.15 K (Hartree): -401.907489
Enthalpy at 298.15 K (Hartree): -401.906545
Free energy at 298.15 K (Hartree): -401.945629
Heat capacity at 298.15 K (cal/mol K): 27.548
Atomization energy at 0 K (kcal/mol): -1779.639369342
Atomization energy at 298.15 K (kcal/mol): -1791.339274647
Atomization enthalpy at 298.15 K (kcal/mol): -1801.41518666
Atomization free energy at 298.15 K (kcal/mol): -1656.396601742