Molecule SMILES: OC1CC2CCC3C1C23
Rotational constants A, B, C (GHz): 2.43761, 1.75423, 1.67324
Dipole moment mu (Debye): 1.3602
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 970.8146
Zero-point vibrational energy (Hartree): 0.186575
Internal energy at 0 K (Hartree): -387.098256
Internal energy at 298.15 K (Hartree): -387.090976
Enthalpy at 298.15 K (Hartree): -387.090032
Free energy at 298.15 K (Hartree): -387.129764
Heat capacity at 298.15 K (cal/mol K): 30.45
Atomization energy at 0 K (kcal/mol): -2043.310493525
Atomization energy at 298.15 K (kcal/mol): -2057.4068557011
Atomization enthalpy at 298.15 K (kcal/mol): -2069.261755729
Atomization free energy at 298.15 K (kcal/mol): -1900.4561871481