Molecule SMILES: CC(C=O)C1CC1(C)O
Rotational constants A, B, C (GHz): 2.25299, 1.17089, 0.92628
Dipole moment mu (Debye): 2.9198
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1354.2222
Zero-point vibrational energy (Hartree): 0.178624
Internal energy at 0 K (Hartree): -424.224734
Internal energy at 298.15 K (Hartree): -424.214189
Enthalpy at 298.15 K (Hartree): -424.213245
Free energy at 298.15 K (Hartree): -424.26075
Heat capacity at 298.15 K (cal/mol K): 38.327
Atomization energy at 0 K (kcal/mol): -1986.0007240641
Atomization energy at 298.15 K (kcal/mol): -1998.047641846
Atomization enthalpy at 298.15 K (kcal/mol): -2009.902541874
Atomization free energy at 298.15 K (kcal/mol): -1845.719204587