Molecule SMILES: CC1CC2CCC1OC2
Rotational constants A, B, C (GHz): 2.39886, 1.57963, 1.55883
Dipole moment mu (Debye): 1.4639
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1058.8589
Zero-point vibrational energy (Hartree): 0.209701
Internal energy at 0 K (Hartree): -388.318014
Internal energy at 298.15 K (Hartree): -388.31001
Enthalpy at 298.15 K (Hartree): -388.309066
Free energy at 298.15 K (Hartree): -388.350525
Heat capacity at 298.15 K (cal/mol K): 32.446
Atomization energy at 0 K (kcal/mol): -2180.8679964331
Atomization energy at 298.15 K (kcal/mol): -2196.2871475811
Atomization enthalpy at 298.15 K (kcal/mol): -2209.328039619
Atomization free energy at 298.15 K (kcal/mol): -2025.2721198111