Molecule SMILES: N=COCC1CC(=O)O1
Rotational constants A, B, C (GHz): 3.83087, 0.88761, 0.7589
Dipole moment mu (Debye): 3.5086
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1432.7481
Zero-point vibrational energy (Hartree): 0.123446
Internal energy at 0 K (Hartree): -475.040127
Internal energy at 298.15 K (Hartree): -475.031535
Enthalpy at 298.15 K (Hartree): -475.030591
Free energy at 298.15 K (Hartree): -475.07486
Heat capacity at 298.15 K (cal/mol K): 30.032
Atomization energy at 0 K (kcal/mol): -1585.563385822
Atomization energy at 298.15 K (kcal/mol): -1594.391809943
Atomization enthalpy at 298.15 K (kcal/mol): -1603.281729946
Atomization free energy at 298.15 K (kcal/mol): -1477.3400461371