Molecule SMILES: CC1(COC12CCC2)C
Rotational constants A, B, C (GHz): 2.33932, 1.43722, 1.34288
Dipole moment mu (Debye): 1.6337
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1150.9535
Zero-point vibrational energy (Hartree): 0.204909
Internal energy at 0 K (Hartree): -388.2741
Internal energy at 298.15 K (Hartree): -388.26478
Enthalpy at 298.15 K (Hartree): -388.263836
Free energy at 298.15 K (Hartree): -388.308776
Heat capacity at 298.15 K (cal/mol K): 36.185
Atomization energy at 0 K (kcal/mol): -2153.311566207
Atomization energy at 298.15 K (kcal/mol): -2167.904915511
Atomization enthalpy at 298.15 K (kcal/mol): -2180.945807549
Atomization free energy at 298.15 K (kcal/mol): -1999.0742465701