Molecule SMILES: OC12CCC1CC1CC21
Rotational constants A, B, C (GHz): 2.34877, 1.7409, 1.52684
Dipole moment mu (Debye): 1.473
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1009.7694
Zero-point vibrational energy (Hartree): 0.18448
Internal energy at 0 K (Hartree): -387.078777
Internal energy at 298.15 K (Hartree): -387.071097
Enthalpy at 298.15 K (Hartree): -387.070153
Free energy at 298.15 K (Hartree): -387.110317
Heat capacity at 298.15 K (cal/mol K): 32.183
Atomization energy at 0 K (kcal/mol): -2031.0872457141
Atomization energy at 298.15 K (kcal/mol): -2044.93260429
Atomization enthalpy at 298.15 K (kcal/mol): -2056.787504318
Atomization free energy at 298.15 K (kcal/mol): -1888.2530196251