Molecule SMILES: CC1C(O)C(=O)OC1=N
Rotational constants A, B, C (GHz): 2.40393, 1.65775, 1.12474
Dipole moment mu (Debye): 0.9851
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1064.2417
Zero-point vibrational energy (Hartree): 0.123998
Internal energy at 0 K (Hartree): -475.076294
Internal energy at 298.15 K (Hartree): -475.067918
Enthalpy at 298.15 K (Hartree): -475.066974
Free energy at 298.15 K (Hartree): -475.109402
Heat capacity at 298.15 K (cal/mol K): 30.966
Atomization energy at 0 K (kcal/mol): -1608.2585038251
Atomization energy at 298.15 K (kcal/mol): -1617.22246989
Atomization enthalpy at 298.15 K (kcal/mol): -1626.112389893
Atomization free energy at 298.15 K (kcal/mol): -1499.015462015