Molecule SMILES: COC1CN2CC2CO1
Rotational constants A, B, C (GHz): 3.70179, 1.19299, 1.0088
Dipole moment mu (Debye): 1.5897
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1223.5033
Zero-point vibrational energy (Hartree): 0.171929
Internal energy at 0 K (Hartree): -440.246694
Internal energy at 298.15 K (Hartree): -440.238292
Enthalpy at 298.15 K (Hartree): -440.237348
Free energy at 298.15 K (Hartree): -440.279991
Heat capacity at 298.15 K (cal/mol K): 31.723
Atomization energy at 0 K (kcal/mol): -1851.17665036
Atomization energy at 298.15 K (kcal/mol): -1863.6791396761
Atomization enthalpy at 298.15 K (kcal/mol): -1874.941043699
Atomization free energy at 298.15 K (kcal/mol): -1715.566307879