Molecule SMILES: CC12CCC(O1)C2(C)O
Rotational constants A, B, C (GHz): 2.07846, 1.89512, 1.55855
Dipole moment mu (Debye): 1.7551
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1016.1639
Zero-point vibrational energy (Hartree): 0.181589
Internal energy at 0 K (Hartree): -424.223317
Internal energy at 298.15 K (Hartree): -424.21446
Enthalpy at 298.15 K (Hartree): -424.213516
Free energy at 298.15 K (Hartree): -424.255777
Heat capacity at 298.15 K (cal/mol K): 35.414
Atomization energy at 0 K (kcal/mol): -1985.1115438111
Atomization energy at 298.15 K (kcal/mol): -1998.217696785
Atomization enthalpy at 298.15 K (kcal/mol): -2010.0725968131
Atomization free energy at 298.15 K (kcal/mol): -1842.5986023301