Molecule SMILES: CC(C)C(C)C1CCC1
Rotational constants A, B, C (GHz): 2.67269, 1.03072, 0.79076
Dipole moment mu (Debye): 0.0759
Isotropic polarizability alpha (Bohr^3): 96.24
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3614
Electronic spatial extent r2 (Bohr^2): 1577.8581
Zero-point vibrational energy (Hartree): 0.251446
Internal energy at 0 K (Hartree): -353.557105
Internal energy at 298.15 K (Hartree): -353.546339
Enthalpy at 298.15 K (Hartree): -353.545395
Free energy at 298.15 K (Hartree): -353.593204
Heat capacity at 298.15 K (cal/mol K): 40.968
Atomization energy at 0 K (kcal/mol): -2466.890363687
Atomization energy at 298.15 K (kcal/mol): -2484.1311734621
Atomization enthalpy at 298.15 K (kcal/mol): -2499.54404952
Atomization free energy at 298.15 K (kcal/mol): -2287.0600894851