Molecule SMILES: COCC12NC1C1OC21
Rotational constants A, B, C (GHz): 5.11279, 0.95899, 0.90922
Dipole moment mu (Debye): 4.0339
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1315.1395
Zero-point vibrational energy (Hartree): 0.145986
Internal energy at 0 K (Hartree): -438.96053
Internal energy at 298.15 K (Hartree): -438.952154
Enthalpy at 298.15 K (Hartree): -438.95121
Free energy at 298.15 K (Hartree): -438.993967
Heat capacity at 298.15 K (cal/mol K): 31.173
Atomization energy at 0 K (kcal/mol): -1671.9487847981
Atomization energy at 298.15 K (kcal/mol): -1682.69048386
Atomization enthalpy at 298.15 K (kcal/mol): -1692.766395873
Atomization free energy at 298.15 K (kcal/mol): -1549.797255349