Molecule SMILES: CC12CC1C1CC21
Rotational constants A, B, C (GHz): 4.98408, 2.61012, 2.24975
Dipole moment mu (Debye): 0.3712
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 671.2039
Zero-point vibrational energy (Hartree): 0.148777
Internal energy at 0 K (Hartree): -272.514475
Internal energy at 298.15 K (Hartree): -272.508201
Enthalpy at 298.15 K (Hartree): -272.507257
Free energy at 298.15 K (Hartree): -272.543961
Heat capacity at 298.15 K (cal/mol K): 25.545
Atomization energy at 0 K (kcal/mol): -1621.697236569
Atomization energy at 298.15 K (kcal/mol): -1632.870034314
Atomization enthalpy at 298.15 K (kcal/mol): -1642.35420534
Atomization free energy at 298.15 K (kcal/mol): -1509.4553292481