Molecule SMILES: CC12CN1C(C=O)C2O
Rotational constants A, B, C (GHz): 2.92104, 1.44374, 1.21082
Dipole moment mu (Debye): 1.5011
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1073.4728
Zero-point vibrational energy (Hartree): 0.146179
Internal energy at 0 K (Hartree): -439.046201
Internal energy at 298.15 K (Hartree): -439.037467
Enthalpy at 298.15 K (Hartree): -439.036523
Free energy at 298.15 K (Hartree): -439.079435
Heat capacity at 298.15 K (cal/mol K): 32.646
Atomization energy at 0 K (kcal/mol): -1725.708108337
Atomization energy at 298.15 K (kcal/mol): -1736.225159177
Atomization enthalpy at 298.15 K (kcal/mol): -1746.30107119
Atomization free energy at 298.15 K (kcal/mol): -1603.429194561