Molecule SMILES: CCC1COC2CC12C
Rotational constants A, B, C (GHz): 2.38893, 1.3628, 1.03624
Dipole moment mu (Debye): 1.5666
Isotropic polarizability alpha (Bohr^3): 84.57
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1277.5883
Zero-point vibrational energy (Hartree): 0.205857
Internal energy at 0 K (Hartree): -388.289457
Internal energy at 298.15 K (Hartree): -388.280163
Enthalpy at 298.15 K (Hartree): -388.279219
Free energy at 298.15 K (Hartree): -388.323189
Heat capacity at 298.15 K (cal/mol K): 35.933
Atomization energy at 0 K (kcal/mol): -2162.9482219201
Atomization energy at 298.15 K (kcal/mol): -2177.5578864581
Atomization enthalpy at 298.15 K (kcal/mol): -2190.598778496
Atomization free energy at 298.15 K (kcal/mol): -2008.1185337871