Molecule SMILES: CC1(CN1)C(O)CO
Rotational constants A, B, C (GHz): 3.33762, 1.43511, 1.19647
Dipole moment mu (Debye): 3.5385
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1061.8833
Zero-point vibrational energy (Hartree): 0.164662
Internal energy at 0 K (Hartree): -402.164648
Internal energy at 298.15 K (Hartree): -402.155714
Enthalpy at 298.15 K (Hartree): -402.15477
Free energy at 298.15 K (Hartree): -402.197925
Heat capacity at 298.15 K (cal/mol K): 33.433
Atomization energy at 0 K (kcal/mol): -1703.540097894
Atomization energy at 298.15 K (kcal/mol): -1714.819572169
Atomization enthalpy at 298.15 K (kcal/mol): -1725.489107696
Atomization free energy at 298.15 K (kcal/mol): -1577.044323638