Molecule SMILES: CC1N=COCOC1=O
Rotational constants A, B, C (GHz): 2.59476, 1.67792, 1.13069
Dipole moment mu (Debye): 3.3727
Isotropic polarizability alpha (Bohr^3): 66.09
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1052.4044
Zero-point vibrational energy (Hartree): 0.124938
Internal energy at 0 K (Hartree): -475.054966
Internal energy at 298.15 K (Hartree): -475.047068
Enthalpy at 298.15 K (Hartree): -475.046124
Free energy at 298.15 K (Hartree): -475.08764
Heat capacity at 298.15 K (cal/mol K): 29.265
Atomization energy at 0 K (kcal/mol): -1594.874991873
Atomization energy at 298.15 K (kcal/mol): -1604.13890724
Atomization enthalpy at 298.15 K (kcal/mol): -1613.028827243
Atomization free energy at 298.15 K (kcal/mol): -1485.359611157