Molecule SMILES: OCC12CN1CC21CO1
Rotational constants A, B, C (GHz): 2.04526, 1.95654, 1.28195
Dipole moment mu (Debye): 3.9436
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1032.2914
Zero-point vibrational energy (Hartree): 0.14726
Internal energy at 0 K (Hartree): -439.005114
Internal energy at 298.15 K (Hartree): -438.997062
Enthalpy at 298.15 K (Hartree): -438.996118
Free energy at 298.15 K (Hartree): -439.03756
Heat capacity at 298.15 K (cal/mol K): 31.233
Atomization energy at 0 K (kcal/mol): -1699.925646054
Atomization energy at 298.15 K (kcal/mol): -1710.870658032
Atomization enthalpy at 298.15 K (kcal/mol): -1720.946570045
Atomization free energy at 298.15 K (kcal/mol): -1577.152255186