Molecule SMILES: OCCCC1C2CN1C2
Rotational constants A, B, C (GHz): 5.06454, 0.66967, 0.65962
Dipole moment mu (Debye): 2.6443
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1771.2138
Zero-point vibrational energy (Hartree): 0.194979
Internal energy at 0 K (Hartree): -404.257586
Internal energy at 298.15 K (Hartree): -404.248461
Enthalpy at 298.15 K (Hartree): -404.247517
Free energy at 298.15 K (Hartree): -404.292612
Heat capacity at 298.15 K (cal/mol K): 33.938
Atomization energy at 0 K (kcal/mol): -1994.3447112371
Atomization energy at 298.15 K (kcal/mol): -2008.1712445431
Atomization enthalpy at 298.15 K (kcal/mol): -2020.619140576
Atomization free energy at 298.15 K (kcal/mol): -1846.704393717