Molecule SMILES: C1C2C3CC=CCC1C23
Rotational constants A, B, C (GHz): 2.45044, 1.93539, 1.36389
Dipole moment mu (Debye): 0.3537
Isotropic polarizability alpha (Bohr^3): 86.63
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1021.4621
Zero-point vibrational energy (Hartree): 0.186111
Internal energy at 0 K (Hartree): -349.932891
Internal energy at 298.15 K (Hartree): -349.925591
Enthalpy at 298.15 K (Hartree): -349.924647
Free energy at 298.15 K (Hartree): -349.964575
Heat capacity at 298.15 K (cal/mol K): 30.131
Atomization energy at 0 K (kcal/mol): -2076.218320503
Atomization energy at 298.15 K (kcal/mol): -2090.3027600081
Atomization enthalpy at 298.15 K (kcal/mol): -2102.157660036
Atomization free energy at 298.15 K (kcal/mol): -1933.7304793821