Molecule SMILES: O=CC1C2CC1C2
Rotational constants A, B, C (GHz): 6.29452, 2.16236, 2.02358
Dipole moment mu (Debye): 2.4932
Isotropic polarizability alpha (Bohr^3): 61.88
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 676.8724
Zero-point vibrational energy (Hartree): 0.12592
Internal energy at 0 K (Hartree): -308.470667
Internal energy at 298.15 K (Hartree): -308.46474
Enthalpy at 298.15 K (Hartree): -308.463796
Free energy at 298.15 K (Hartree): -308.500513
Heat capacity at 298.15 K (cal/mol K): 22.437
Atomization energy at 0 K (kcal/mol): -1457.874089448
Atomization energy at 298.15 K (kcal/mol): -1467.486899819
Atomization enthalpy at 298.15 K (kcal/mol): -1475.785078835
Atomization free energy at 298.15 K (kcal/mol): -1358.973023467