Molecule SMILES: COC(CO)COC=N
Rotational constants A, B, C (GHz): 2.14504, 1.16176, 1.11301
Dipole moment mu (Debye): 3.7646
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1268.8684
Zero-point vibrational energy (Hartree): 0.169054
Internal energy at 0 K (Hartree): -477.397044
Internal energy at 298.15 K (Hartree): -477.386769
Enthalpy at 298.15 K (Hartree): -477.385825
Free energy at 298.15 K (Hartree): -477.433159
Heat capacity at 298.15 K (cal/mol K): 36.079
Atomization energy at 0 K (kcal/mol): -1808.8467757471
Atomization energy at 298.15 K (kcal/mol): -1820.173313197
Atomization enthalpy at 298.15 K (kcal/mol): -1831.43521722
Atomization free energy at 298.15 K (kcal/mol): -1674.748729956