Molecule SMILES: C1CC1(C#N)C(=O)C=O
Rotational constants A, B, C (GHz): 2.06127, 1.82995, 1.0475
Dipole moment mu (Debye): 3.8321
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.1128
HOMO-LUMO gap (Hartree): 0.1554
Electronic spatial extent r2 (Bohr^2): 1081.2351
Zero-point vibrational energy (Hartree): 0.098688
Internal energy at 0 K (Hartree): -436.698856
Internal energy at 298.15 K (Hartree): -436.690203
Enthalpy at 298.15 K (Hartree): -436.689259
Free energy at 298.15 K (Hartree): -436.734374
Heat capacity at 298.15 K (cal/mol K): 30.078
Atomization energy at 0 K (kcal/mol): -1508.4312345601
Atomization energy at 298.15 K (kcal/mol): -1515.444902653
Atomization enthalpy at 298.15 K (kcal/mol): -1523.148830646
Atomization free energy at 298.15 K (kcal/mol): -1414.327474884