Molecule SMILES: COCC12CNC1CO2
Rotational constants A, B, C (GHz): 3.19991, 1.11672, 0.97975
Dipole moment mu (Debye): 2.3961
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1291.6371
Zero-point vibrational energy (Hartree): 0.170565
Internal energy at 0 K (Hartree): -440.218292
Internal energy at 298.15 K (Hartree): -440.209351
Enthalpy at 298.15 K (Hartree): -440.208407
Free energy at 298.15 K (Hartree): -440.252589
Heat capacity at 298.15 K (cal/mol K): 32.718
Atomization energy at 0 K (kcal/mol): -1833.3541397421
Atomization energy at 298.15 K (kcal/mol): -1845.518401707
Atomization enthalpy at 298.15 K (kcal/mol): -1856.78030573
Atomization free energy at 298.15 K (kcal/mol): -1698.371306261