Molecule SMILES: OCC1CC2CC12CO
Rotational constants A, B, C (GHz): 1.97738, 1.67517, 1.08091
Dipole moment mu (Debye): 3.0452
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1180.9049
Zero-point vibrational energy (Hartree): 0.183012
Internal energy at 0 K (Hartree): -424.19001
Internal energy at 298.15 K (Hartree): -424.181037
Enthalpy at 298.15 K (Hartree): -424.180092
Free energy at 298.15 K (Hartree): -424.223453
Heat capacity at 298.15 K (cal/mol K): 34.702
Atomization energy at 0 K (kcal/mol): -1964.211101548
Atomization energy at 298.15 K (kcal/mol): -1977.2444634781
Atomization enthalpy at 298.15 K (kcal/mol): -1989.098735997
Atomization free energy at 298.15 K (kcal/mol): -1822.315001414