Molecule SMILES: CC12CCC1(O)CC2O
Rotational constants A, B, C (GHz): 2.15044, 1.57991, 1.42507
Dipole moment mu (Debye): 2.0931
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1075.8778
Zero-point vibrational energy (Hartree): 0.180801
Internal energy at 0 K (Hartree): -424.202474
Internal energy at 298.15 K (Hartree): -424.193064
Enthalpy at 298.15 K (Hartree): -424.19212
Free energy at 298.15 K (Hartree): -424.236225
Heat capacity at 298.15 K (cal/mol K): 36.446
Atomization energy at 0 K (kcal/mol): -1972.0323737241
Atomization energy at 298.15 K (kcal/mol): -1984.7915142211
Atomization enthalpy at 298.15 K (kcal/mol): -1996.646414249
Atomization free energy at 298.15 K (kcal/mol): -1830.329546362