Molecule SMILES: OC1CCC2COC2C1
Rotational constants A, B, C (GHz): 3.31657, 1.21875, 0.97941
Dipole moment mu (Debye): 1.8518
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1230.6725
Zero-point vibrational energy (Hartree): 0.18487
Internal energy at 0 K (Hartree): -424.217383
Internal energy at 298.15 K (Hartree): -424.209142
Enthalpy at 298.15 K (Hartree): -424.208198
Free energy at 298.15 K (Hartree): -424.250599
Heat capacity at 298.15 K (cal/mol K): 32.138
Atomization energy at 0 K (kcal/mol): -1981.3879054051
Atomization energy at 298.15 K (kcal/mol): -1994.8806039231
Atomization enthalpy at 298.15 K (kcal/mol): -2006.735503951
Atomization free energy at 298.15 K (kcal/mol): -1839.3493607281