Molecule SMILES: OCC(O)C1C2CCN12
Rotational constants A, B, C (GHz): 3.43641, 1.00076, 0.93989
Dipole moment mu (Debye): 1.481
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1322.2081
Zero-point vibrational energy (Hartree): 0.171201
Internal energy at 0 K (Hartree): -440.22153
Internal energy at 298.15 K (Hartree): -440.212567
Enthalpy at 298.15 K (Hartree): -440.211623
Free energy at 298.15 K (Hartree): -440.25559
Heat capacity at 298.15 K (cal/mol K): 33.798
Atomization energy at 0 K (kcal/mol): -1835.386013884
Atomization energy at 298.15 K (kcal/mol): -1847.536470651
Atomization enthalpy at 298.15 K (kcal/mol): -1858.798374674
Atomization free energy at 298.15 K (kcal/mol): -1700.25446077