Molecule SMILES: OCCCN1C2CCC12
Rotational constants A, B, C (GHz): 4.32032, 0.70768, 0.69572
Dipole moment mu (Debye): 1.9876
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1709.9323
Zero-point vibrational energy (Hartree): 0.194014
Internal energy at 0 K (Hartree): -404.290761
Internal energy at 298.15 K (Hartree): -404.281291
Enthalpy at 298.15 K (Hartree): -404.280347
Free energy at 298.15 K (Hartree): -404.326246
Heat capacity at 298.15 K (cal/mol K): 34.905
Atomization energy at 0 K (kcal/mol): -2015.162322312
Atomization energy at 298.15 K (kcal/mol): -2028.772365013
Atomization enthalpy at 298.15 K (kcal/mol): -2041.220261046
Atomization free energy at 298.15 K (kcal/mol): -1867.810031423