Molecule SMILES: C1CC1(COCC=O)O
Rotational constants A, B, C (GHz): 4.91166, 0.64219, 0.62432
Dipole moment mu (Debye): 1.9105
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1787.5473
Zero-point vibrational energy (Hartree): 0.155322
Internal energy at 0 K (Hartree): -460.137619
Internal energy at 298.15 K (Hartree): -460.127562
Enthalpy at 298.15 K (Hartree): -460.126618
Free energy at 298.15 K (Hartree): -460.174222
Heat capacity at 298.15 K (cal/mol K): 35.212
Atomization energy at 0 K (kcal/mol): -1795.00204468
Atomization energy at 298.15 K (kcal/mol): -1805.577453857
Atomization enthalpy at 298.15 K (kcal/mol): -1816.246361875
Atomization free energy at 298.15 K (kcal/mol): -1668.203811086