Molecule SMILES: OC1C2CC3CC=C1C23
Rotational constants A, B, C (GHz): 2.94649, 1.76159, 1.46239
Dipole moment mu (Debye): 1.6616
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 953.891
Zero-point vibrational energy (Hartree): 0.161603
Internal energy at 0 K (Hartree): -385.839506
Internal energy at 298.15 K (Hartree): -385.832628
Enthalpy at 298.15 K (Hartree): -385.831684
Free energy at 298.15 K (Hartree): -385.870331
Heat capacity at 298.15 K (cal/mol K): 29.118
Atomization energy at 0 K (kcal/mol): -1881.285159689
Atomization energy at 298.15 K (kcal/mol): -1893.856674995
Atomization enthalpy at 298.15 K (kcal/mol): -1904.525583013
Atomization free energy at 298.15 K (kcal/mol): -1751.373226437