Molecule SMILES: CCC1(CCC1)O
Rotational constants A, B, C (GHz): 4.04523, 2.04516, 1.81928
Dipole moment mu (Debye): 1.3946
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 812.158
Zero-point vibrational energy (Hartree): 0.170915
Internal energy at 0 K (Hartree): -310.915445
Internal energy at 298.15 K (Hartree): -310.907544
Enthalpy at 298.15 K (Hartree): -310.9066
Free energy at 298.15 K (Hartree): -310.946988
Heat capacity at 298.15 K (cal/mol K): 30.006
Atomization energy at 0 K (kcal/mol): -1736.291047622
Atomization energy at 298.15 K (kcal/mol): -1748.219366203
Atomization enthalpy at 298.15 K (kcal/mol): -1758.889529239
Atomization free energy at 298.15 K (kcal/mol): -1611.71294087