Molecule SMILES: OCC12C3CN1CC23
Rotational constants A, B, C (GHz): 3.9497, 1.82024, 1.70686
Dipole moment mu (Debye): 1.9121
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 834.0012
Zero-point vibrational energy (Hartree): 0.143733
Internal energy at 0 K (Hartree): -363.77743
Internal energy at 298.15 K (Hartree): -363.770557
Enthalpy at 298.15 K (Hartree): -363.769613
Free energy at 298.15 K (Hartree): -363.808672
Heat capacity at 298.15 K (cal/mol K): 26.636
Atomization energy at 0 K (kcal/mol): -1597.575790609
Atomization energy at 298.15 K (kcal/mol): -1608.3720829541
Atomization enthalpy at 298.15 K (kcal/mol): -1617.855626471
Atomization free energy at 298.15 K (kcal/mol): -1483.4300209821