Molecule SMILES: CC1OC2CC2C2CC12
Rotational constants A, B, C (GHz): 2.73356, 1.67991, 1.2514
Dipole moment mu (Debye): 1.3057
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1074.6336
Zero-point vibrational energy (Hartree): 0.184175
Internal energy at 0 K (Hartree): -387.071234
Internal energy at 298.15 K (Hartree): -387.063466
Enthalpy at 298.15 K (Hartree): -387.062522
Free energy at 298.15 K (Hartree): -387.102976
Heat capacity at 298.15 K (cal/mol K): 32.072
Atomization energy at 0 K (kcal/mol): -2026.3539453271
Atomization energy at 298.15 K (kcal/mol): -2040.144083111
Atomization enthalpy at 298.15 K (kcal/mol): -2051.998983139
Atomization free energy at 298.15 K (kcal/mol): -1883.646476056