Molecule SMILES: CCC1=C(C)CC2CC12
Rotational constants A, B, C (GHz): 2.12541, 1.47827, 1.0034
Dipole moment mu (Debye): 0.1412
Isotropic polarizability alpha (Bohr^3): 93.01
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1306.9003
Zero-point vibrational energy (Hartree): 0.206014
Internal energy at 0 K (Hartree): -351.171573
Internal energy at 298.15 K (Hartree): -351.162204
Enthalpy at 298.15 K (Hartree): -351.16126
Free energy at 298.15 K (Hartree): -351.205689
Heat capacity at 298.15 K (cal/mol K): 35.974
Atomization energy at 0 K (kcal/mol): -2225.6508037271
Atomization energy at 298.15 K (kcal/mol): -2240.2140325991
Atomization enthalpy at 298.15 K (kcal/mol): -2253.254924637
Atomization free energy at 298.15 K (kcal/mol): -2071.3181027221