Molecule SMILES: OC1C2COC2C11CN1
Rotational constants A, B, C (GHz): 2.45616, 1.72982, 1.29805
Dipole moment mu (Debye): 1.3662
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1014.5611
Zero-point vibrational energy (Hartree): 0.14834
Internal energy at 0 K (Hartree): -439.008587
Internal energy at 298.15 K (Hartree): -439.000738
Enthalpy at 298.15 K (Hartree): -438.999794
Free energy at 298.15 K (Hartree): -439.041193
Heat capacity at 298.15 K (cal/mol K): 30.288
Atomization energy at 0 K (kcal/mol): -1702.1049848111
Atomization energy at 298.15 K (kcal/mol): -1713.1773811161
Atomization enthalpy at 298.15 K (kcal/mol): -1723.253293129
Atomization free energy at 298.15 K (kcal/mol): -1579.4319953831