Molecule SMILES: OCC1C2CC3CN2C13
Rotational constants A, B, C (GHz): 3.84441, 1.20439, 1.15947
Dipole moment mu (Debye): 2.182
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1135.6449
Zero-point vibrational energy (Hartree): 0.173898
Internal energy at 0 K (Hartree): -403.083178
Internal energy at 298.15 K (Hartree): -403.075774
Enthalpy at 298.15 K (Hartree): -403.07483
Free energy at 298.15 K (Hartree): -403.11522
Heat capacity at 298.15 K (cal/mol K): 29.823
Atomization energy at 0 K (kcal/mol): -1885.244741479
Atomization energy at 298.15 K (kcal/mol): -1898.3741122861
Atomization enthalpy at 298.15 K (kcal/mol): -1909.636016309
Atomization free energy at 298.15 K (kcal/mol): -1749.1028988751