Molecule SMILES: O=C1CC2CC=CC2=C1
Rotational constants A, B, C (GHz): 4.32023, 1.26303, 1.01464
Dipole moment mu (Debye): 4.5856
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 1130.3597
Zero-point vibrational energy (Hartree): 0.138578
Internal energy at 0 K (Hartree): -384.743212
Internal energy at 298.15 K (Hartree): -384.736308
Enthalpy at 298.15 K (Hartree): -384.735363
Free energy at 298.15 K (Hartree): -384.774578
Heat capacity at 298.15 K (cal/mol K): 27.631
Atomization energy at 0 K (kcal/mol): -1821.2024279571
Atomization energy at 298.15 K (kcal/mol): -1831.980522541
Atomization enthalpy at 298.15 K (kcal/mol): -1841.46281104
Atomization free energy at 298.15 K (kcal/mol): -1705.0009388461