Molecule SMILES: CC1(C)C2CCC1OC2
Rotational constants A, B, C (GHz): 2.23018, 1.92008, 1.52334
Dipole moment mu (Debye): 1.5512
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1027.2692
Zero-point vibrational energy (Hartree): 0.208123
Internal energy at 0 K (Hartree): -388.309561
Internal energy at 298.15 K (Hartree): -388.301334
Enthalpy at 298.15 K (Hartree): -388.30039
Free energy at 298.15 K (Hartree): -388.341498
Heat capacity at 298.15 K (cal/mol K): 33.976
Atomization energy at 0 K (kcal/mol): -2175.563662856
Atomization energy at 298.15 K (kcal/mol): -2190.8428794971
Atomization enthalpy at 298.15 K (kcal/mol): -2203.883771535
Atomization free energy at 298.15 K (kcal/mol): -2019.6075960681