Molecule SMILES: O=CC12CN1C(=O)OC2
Rotational constants A, B, C (GHz): 3.79459, 1.26362, 1.1103
Dipole moment mu (Debye): 3.5597
Isotropic polarizability alpha (Bohr^3): 62.75
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1052.7011
Zero-point vibrational energy (Hartree): 0.100851
Internal energy at 0 K (Hartree): -473.842395
Internal energy at 298.15 K (Hartree): -473.835007
Enthalpy at 298.15 K (Hartree): -473.834063
Free energy at 298.15 K (Hartree): -473.874703
Heat capacity at 298.15 K (cal/mol K): 26.882
Atomization energy at 0 K (kcal/mol): -1461.8273961481
Atomization energy at 298.15 K (kcal/mol): -1469.634235617
Atomization enthalpy at 298.15 K (kcal/mol): -1477.33816361
Atomization free energy at 298.15 K (kcal/mol): -1365.45330891