Molecule SMILES: CCC1CC2CC1(O)C2
Rotational constants A, B, C (GHz): 2.5727, 1.37849, 1.09201
Dipole moment mu (Debye): 1.2859
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1229.2671
Zero-point vibrational energy (Hartree): 0.207073
Internal energy at 0 K (Hartree): -388.290925
Internal energy at 298.15 K (Hartree): -388.282188
Enthalpy at 298.15 K (Hartree): -388.281244
Free energy at 298.15 K (Hartree): -388.323888
Heat capacity at 298.15 K (cal/mol K): 35.213
Atomization energy at 0 K (kcal/mol): -2163.8694051321
Atomization energy at 298.15 K (kcal/mol): -2178.8285921831
Atomization enthalpy at 298.15 K (kcal/mol): -2191.869484221
Atomization free energy at 298.15 K (kcal/mol): -2008.5571625781