Molecule SMILES: OC12COCC1C1NC21
Rotational constants A, B, C (GHz): 2.41207, 1.92308, 1.46972
Dipole moment mu (Debye): 4.0859
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 945.3073
Zero-point vibrational energy (Hartree): 0.149252
Internal energy at 0 K (Hartree): -439.025469
Internal energy at 298.15 K (Hartree): -439.01817
Enthalpy at 298.15 K (Hartree): -439.017226
Free energy at 298.15 K (Hartree): -439.056862
Heat capacity at 298.15 K (cal/mol K): 29.617
Atomization energy at 0 K (kcal/mol): -1712.6985917491
Atomization energy at 298.15 K (kcal/mol): -1724.116118004
Atomization enthalpy at 298.15 K (kcal/mol): -1734.192030017
Atomization free energy at 298.15 K (kcal/mol): -1589.2644339041