Molecule SMILES: CC1C(OC=O)C1(C)O
Rotational constants A, B, C (GHz): 2.78276, 1.00692, 0.92388
Dipole moment mu (Debye): 2.7164
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1344.0325
Zero-point vibrational energy (Hartree): 0.155389
Internal energy at 0 K (Hartree): -460.168429
Internal energy at 298.15 K (Hartree): -460.1582
Enthalpy at 298.15 K (Hartree): -460.157256
Free energy at 298.15 K (Hartree): -460.203845
Heat capacity at 298.15 K (cal/mol K): 36.446
Atomization energy at 0 K (kcal/mol): -1814.3355969701
Atomization energy at 298.15 K (kcal/mol): -1824.803074599
Atomization enthalpy at 298.15 K (kcal/mol): -1835.471982617
Atomization free energy at 298.15 K (kcal/mol): -1686.7925101931