Molecule SMILES: O=CC1CC(=O)OC=N1
Rotational constants A, B, C (GHz): 3.18721, 1.26638, 0.94512
Dipole moment mu (Debye): 2.0471
Isotropic polarizability alpha (Bohr^3): 63.75
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1144.5471
Zero-point vibrational energy (Hartree): 0.100397
Internal energy at 0 K (Hartree): -473.872444
Internal energy at 298.15 K (Hartree): -473.864757
Enthalpy at 298.15 K (Hartree): -473.863813
Free energy at 298.15 K (Hartree): -473.90556
Heat capacity at 298.15 K (cal/mol K): 27.407
Atomization energy at 0 K (kcal/mol): -1480.6834140891
Atomization energy at 298.15 K (kcal/mol): -1488.3026283671
Atomization enthalpy at 298.15 K (kcal/mol): -1496.0065563601
Atomization free energy at 298.15 K (kcal/mol): -1384.816354123