Molecule SMILES: COCC1COC(=O)N1
Rotational constants A, B, C (GHz): 3.23566, 0.99215, 0.84811
Dipole moment mu (Debye): 5.3003
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1380.387
Zero-point vibrational energy (Hartree): 0.14838
Internal energy at 0 K (Hartree): -476.261215
Internal energy at 298.15 K (Hartree): -476.252397
Enthalpy at 298.15 K (Hartree): -476.251453
Free energy at 298.15 K (Hartree): -476.295692
Heat capacity at 298.15 K (cal/mol K): 31.285
Atomization energy at 0 K (kcal/mol): -1723.9554757001
Atomization energy at 298.15 K (kcal/mol): -1734.419188275
Atomization enthalpy at 298.15 K (kcal/mol): -1744.495100288
Atomization free energy at 298.15 K (kcal/mol): -1602.200531939