Molecule SMILES: OCC1C2CC1C1OC21
Rotational constants A, B, C (GHz): 3.36461, 1.28077, 1.1791
Dipole moment mu (Debye): 2.7395
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1105.7002
Zero-point vibrational energy (Hartree): 0.160785
Internal energy at 0 K (Hartree): -422.963468
Internal energy at 298.15 K (Hartree): -422.956007
Enthalpy at 298.15 K (Hartree): -422.955063
Free energy at 298.15 K (Hartree): -422.99553
Heat capacity at 298.15 K (cal/mol K): 29.938
Atomization energy at 0 K (kcal/mol): -1822.396577584
Atomization energy at 298.15 K (kcal/mol): -1834.601627634
Atomization enthalpy at 298.15 K (kcal/mol): -1845.270535652
Atomization free energy at 298.15 K (kcal/mol): -1693.004849293