Molecule SMILES: CCC1C2CC(OC)C12
Rotational constants A, B, C (GHz): 2.50461, 1.16096, 0.97932
Dipole moment mu (Debye): 1.0962
Isotropic polarizability alpha (Bohr^3): 86.32
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1367.0117
Zero-point vibrational energy (Hartree): 0.205271
Internal energy at 0 K (Hartree): -388.254464
Internal energy at 298.15 K (Hartree): -388.24482
Enthalpy at 298.15 K (Hartree): -388.243876
Free energy at 298.15 K (Hartree): -388.289211
Heat capacity at 298.15 K (cal/mol K): 36.081
Atomization energy at 0 K (kcal/mol): -2140.989799483
Atomization energy at 298.15 K (kcal/mol): -2155.3798358711
Atomization enthalpy at 298.15 K (kcal/mol): -2168.420727909
Atomization free energy at 298.15 K (kcal/mol): -1986.7970329851