Molecule SMILES: CCC1(CC1O)C(C)C
Rotational constants A, B, C (GHz): 1.84975, 1.3219, 1.03708
Dipole moment mu (Debye): 1.2933
Isotropic polarizability alpha (Bohr^3): 88.66
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1363.4548
Zero-point vibrational energy (Hartree): 0.22648
Internal energy at 0 K (Hartree): -389.482307
Internal energy at 298.15 K (Hartree): -389.471163
Enthalpy at 298.15 K (Hartree): -389.470219
Free energy at 298.15 K (Hartree): -389.518284
Heat capacity at 298.15 K (cal/mol K): 41.898
Atomization energy at 0 K (kcal/mol): -2283.620712656
Atomization energy at 298.15 K (kcal/mol): -2298.8465910321
Atomization enthalpy at 298.15 K (kcal/mol): -2313.07347508
Atomization free energy at 298.15 K (kcal/mol): -2116.8288204561