Molecule SMILES: CCC(C1CC1)C1CO1
Rotational constants A, B, C (GHz): 1.77548, 1.43271, 0.89407
Dipole moment mu (Debye): 1.7663
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 1396.7009
Zero-point vibrational energy (Hartree): 0.204739
Internal energy at 0 K (Hartree): -388.255952
Internal energy at 298.15 K (Hartree): -388.246012
Enthalpy at 298.15 K (Hartree): -388.245068
Free energy at 298.15 K (Hartree): -388.291539
Heat capacity at 298.15 K (cal/mol K): 36.642
Atomization energy at 0 K (kcal/mol): -2141.923532875
Atomization energy at 298.15 K (kcal/mol): -2156.1278265991
Atomization enthalpy at 298.15 K (kcal/mol): -2169.168718637
Atomization free energy at 298.15 K (kcal/mol): -1988.2578739371