Molecule SMILES: O=C1C2CC1C1CC21
Rotational constants A, B, C (GHz): 3.46014, 2.41702, 2.02909
Dipole moment mu (Debye): 3.0414
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 729.9499
Zero-point vibrational energy (Hartree): 0.132641
Internal energy at 0 K (Hartree): -346.579879
Internal energy at 298.15 K (Hartree): -346.573984
Enthalpy at 298.15 K (Hartree): -346.57304
Free energy at 298.15 K (Hartree): -346.609578
Heat capacity at 298.15 K (cal/mol K): 24.486
Atomization energy at 0 K (kcal/mol): -1622.557551408
Atomization energy at 298.15 K (kcal/mol): -1633.07962232
Atomization enthalpy at 298.15 K (kcal/mol): -1641.970169832
Atomization free energy at 298.15 K (kcal/mol): -1514.437123199