Molecule SMILES: C1C2C1C1C3CC1C23
Rotational constants A, B, C (GHz): 5.17234, 2.06208, 1.98728
Dipole moment mu (Debye): 0.2104
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.1051
HOMO-LUMO gap (Hartree): 0.3543
Electronic spatial extent r2 (Bohr^2): 753.9448
Zero-point vibrational energy (Hartree): 0.157432
Internal energy at 0 K (Hartree): -310.607339
Internal energy at 298.15 K (Hartree): -310.601896
Enthalpy at 298.15 K (Hartree): -310.600952
Free energy at 298.15 K (Hartree): -310.636392
Heat capacity at 298.15 K (cal/mol K): 24.108
Atomization energy at 0 K (kcal/mol): -1776.1221813971
Atomization energy at 298.15 K (kcal/mol): -1788.7056193741
Atomization enthalpy at 298.15 K (kcal/mol): -1798.782158896
Atomization free energy at 298.15 K (kcal/mol): -1654.481444274