Molecule SMILES: C1CC1(C(=O)CC=O)O
Rotational constants A, B, C (GHz): 3.77592, 0.91425, 0.79749
Dipole moment mu (Debye): 3.6812
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1408.5362
Zero-point vibrational energy (Hartree): 0.13192
Internal energy at 0 K (Hartree): -458.970222
Internal energy at 298.15 K (Hartree): -458.960694
Enthalpy at 298.15 K (Hartree): -458.95975
Free energy at 298.15 K (Hartree): -459.00591
Heat capacity at 298.15 K (cal/mol K): 33.822
Atomization energy at 0 K (kcal/mol): -1690.3015405211
Atomization energy at 298.15 K (kcal/mol): -1699.431796471
Atomization enthalpy at 298.15 K (kcal/mol): -1708.914712479
Atomization free energy at 298.15 K (kcal/mol): -1576.300097964