Molecule SMILES: CC1CC2(C)CC1C2O
Rotational constants A, B, C (GHz): 2.43271, 1.46551, 1.21377
Dipole moment mu (Debye): 1.4909
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1173.4769
Zero-point vibrational energy (Hartree): 0.206076
Internal energy at 0 K (Hartree): -388.288376
Internal energy at 298.15 K (Hartree): -388.279244
Enthalpy at 298.15 K (Hartree): -388.278299
Free energy at 298.15 K (Hartree): -388.321315
Heat capacity at 298.15 K (cal/mol K): 36.428
Atomization energy at 0 K (kcal/mol): -2162.2698846911
Atomization energy at 298.15 K (kcal/mol): -2176.9812056871
Atomization enthalpy at 298.15 K (kcal/mol): -2190.021470216
Atomization free energy at 298.15 K (kcal/mol): -2006.9425819211