Molecule SMILES: COCC12OC1C1NC21
Rotational constants A, B, C (GHz): 3.96588, 1.03844, 0.94214
Dipole moment mu (Debye): 2.8478
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1293.0149
Zero-point vibrational energy (Hartree): 0.145681
Internal energy at 0 K (Hartree): -438.961057
Internal energy at 298.15 K (Hartree): -438.952612
Enthalpy at 298.15 K (Hartree): -438.951668
Free energy at 298.15 K (Hartree): -438.994812
Heat capacity at 298.15 K (cal/mol K): 31.351
Atomization energy at 0 K (kcal/mol): -1672.2794820411
Atomization energy at 298.15 K (kcal/mol): -1682.977882982
Atomization enthalpy at 298.15 K (kcal/mol): -1693.053794995
Atomization free energy at 298.15 K (kcal/mol): -1550.3275004541