Molecule SMILES: OCCC12C3CC1CN23
Rotational constants A, B, C (GHz): 3.99042, 0.98133, 0.93932
Dipole moment mu (Debye): 1.8542
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1324.5159
Zero-point vibrational energy (Hartree): 0.171644
Internal energy at 0 K (Hartree): -403.075945
Internal energy at 298.15 K (Hartree): -403.067545
Enthalpy at 298.15 K (Hartree): -403.0666
Free energy at 298.15 K (Hartree): -403.109548
Heat capacity at 298.15 K (cal/mol K): 31.852
Atomization energy at 0 K (kcal/mol): -1880.7059688821
Atomization energy at 298.15 K (kcal/mol): -1893.210340725
Atomization enthalpy at 298.15 K (kcal/mol): -1904.471617239
Atomization free energy at 298.15 K (kcal/mol): -1745.5436678271