Molecule SMILES: C1CC1(CO)OCC=O
Rotational constants A, B, C (GHz): 2.62427, 0.94206, 0.77665
Dipole moment mu (Debye): 3.5034
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1483.0481
Zero-point vibrational energy (Hartree): 0.155428
Internal energy at 0 K (Hartree): -460.1334
Internal energy at 298.15 K (Hartree): -460.123286
Enthalpy at 298.15 K (Hartree): -460.122342
Free energy at 298.15 K (Hartree): -460.169976
Heat capacity at 298.15 K (cal/mol K): 35.357
Atomization energy at 0 K (kcal/mol): -1792.3545842091
Atomization energy at 298.15 K (kcal/mol): -1802.894225373
Atomization enthalpy at 298.15 K (kcal/mol): -1813.563133391
Atomization free energy at 298.15 K (kcal/mol): -1665.5394078721