Molecule SMILES: CC12C3C(CN13)OC2=O
Rotational constants A, B, C (GHz): 2.57776, 2.12959, 1.42848
Dipole moment mu (Debye): 3.6003
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 910.6311
Zero-point vibrational energy (Hartree): 0.125305
Internal energy at 0 K (Hartree): -437.880452
Internal energy at 298.15 K (Hartree): -437.873425
Enthalpy at 298.15 K (Hartree): -437.87248
Free energy at 298.15 K (Hartree): -437.911711
Heat capacity at 298.15 K (cal/mol K): 27.597
Atomization energy at 0 K (kcal/mol): -1622.04173901
Atomization energy at 298.15 K (kcal/mol): -1631.8528422251
Atomization enthalpy at 298.15 K (kcal/mol): -1640.742134719
Atomization free energy at 298.15 K (kcal/mol): -1511.8944567311