Molecule SMILES: CC12CCCC1(C)O2
Rotational constants A, B, C (GHz): 2.69402, 2.36638, 1.55676
Dipole moment mu (Debye): 1.7564
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 910.1
Zero-point vibrational energy (Hartree): 0.176735
Internal energy at 0 K (Hartree): -349.024781
Internal energy at 298.15 K (Hartree): -349.01662
Enthalpy at 298.15 K (Hartree): -349.015676
Free energy at 298.15 K (Hartree): -349.056604
Heat capacity at 298.15 K (cal/mol K): 31.699
Atomization energy at 0 K (kcal/mol): -1901.0523206981
Atomization energy at 298.15 K (kcal/mol): -1913.7066671921
Atomization enthalpy at 298.15 K (kcal/mol): -1924.969198724
Atomization free energy at 298.15 K (kcal/mol): -1767.5227980611