Molecule SMILES: C1C2C3CC4C1C2C34
Rotational constants A, B, C (GHz): 3.53528, 2.70195, 2.70077
Dipole moment mu (Debye): 0.127
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 674.5466
Zero-point vibrational energy (Hartree): 0.15762
Internal energy at 0 K (Hartree): -310.600894
Internal energy at 298.15 K (Hartree): -310.595743
Enthalpy at 298.15 K (Hartree): -310.594798
Free energy at 298.15 K (Hartree): -310.629628
Heat capacity at 298.15 K (cal/mol K): 23.343
Atomization energy at 0 K (kcal/mol): -1772.077885892
Atomization energy at 298.15 K (kcal/mol): -1784.8445564971
Atomization enthalpy at 298.15 K (kcal/mol): -1794.92046851
Atomization free energy at 298.15 K (kcal/mol): -1650.2369733981