Molecule SMILES: COC1(CO)CN2CC12
Rotational constants A, B, C (GHz): 2.43079, 1.51217, 1.13434
Dipole moment mu (Debye): 2.7694
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1136.6619
Zero-point vibrational energy (Hartree): 0.170129
Internal energy at 0 K (Hartree): -440.217573
Internal energy at 298.15 K (Hartree): -440.208504
Enthalpy at 298.15 K (Hartree): -440.20756
Free energy at 298.15 K (Hartree): -440.251348
Heat capacity at 298.15 K (cal/mol K): 34.037
Atomization energy at 0 K (kcal/mol): -1832.9029607711
Atomization energy at 298.15 K (kcal/mol): -1844.986901584
Atomization enthalpy at 298.15 K (kcal/mol): -1856.248805607
Atomization free energy at 298.15 K (kcal/mol): -1697.5925675921