Molecule SMILES: OCC1C2C3C(C2O)N13
Rotational constants A, B, C (GHz): 3.67423, 1.18679, 1.08051
Dipole moment mu (Debye): 2.5152
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1143.5575
Zero-point vibrational energy (Hartree): 0.148028
Internal energy at 0 K (Hartree): -438.995327
Internal energy at 298.15 K (Hartree): -438.987357
Enthalpy at 298.15 K (Hartree): -438.986413
Free energy at 298.15 K (Hartree): -439.027854
Heat capacity at 298.15 K (cal/mol K): 30.915
Atomization energy at 0 K (kcal/mol): -1693.7842154711
Atomization energy at 298.15 K (kcal/mol): -1704.780683187
Atomization enthalpy at 298.15 K (kcal/mol): -1714.8565952
Atomization free energy at 298.15 K (kcal/mol): -1571.061652832