Molecule SMILES: CC12CCC1(O)COC2
Rotational constants A, B, C (GHz): 1.99765, 1.82931, 1.56827
Dipole moment mu (Debye): 1.3431
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1023.2356
Zero-point vibrational energy (Hartree): 0.182446
Internal energy at 0 K (Hartree): -424.224947
Internal energy at 298.15 K (Hartree): -424.216135
Enthalpy at 298.15 K (Hartree): -424.215191
Free energy at 298.15 K (Hartree): -424.257933
Heat capacity at 298.15 K (cal/mol K): 34.365
Atomization energy at 0 K (kcal/mol): -1986.1343834811
Atomization energy at 298.15 K (kcal/mol): -1999.2687743601
Atomization enthalpy at 298.15 K (kcal/mol): -2011.1236743881
Atomization free energy at 298.15 K (kcal/mol): -1843.951511734