Molecule SMILES: OC1C2C1C1C3CC1C23
Rotational constants A, B, C (GHz): 5.06198, 1.21961, 1.194
Dipole moment mu (Debye): 1.3091
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1081.2868
Zero-point vibrational energy (Hartree): 0.161603
Internal energy at 0 K (Hartree): -385.820128
Internal energy at 298.15 K (Hartree): -385.813413
Enthalpy at 298.15 K (Hartree): -385.812469
Free energy at 298.15 K (Hartree): -385.850795
Heat capacity at 298.15 K (cal/mol K): 28.659
Atomization energy at 0 K (kcal/mol): -1869.1252902871
Atomization energy at 298.15 K (kcal/mol): -1881.7990895601
Atomization enthalpy at 298.15 K (kcal/mol): -1892.467997578
Atomization free energy at 298.15 K (kcal/mol): -1739.114210613