Molecule SMILES: OC1C2C3CN2C13
Rotational constants A, B, C (GHz): 7.39892, 2.38097, 2.30773
Dipole moment mu (Debye): 1.4202
Isotropic polarizability alpha (Bohr^3): 57.36
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 607.5551
Zero-point vibrational energy (Hartree): 0.114416
Internal energy at 0 K (Hartree): -324.463541
Internal energy at 298.15 K (Hartree): -324.458053
Enthalpy at 298.15 K (Hartree): -324.457109
Free energy at 298.15 K (Hartree): -324.492468
Heat capacity at 298.15 K (cal/mol K): 21.637
Atomization energy at 0 K (kcal/mol): -1304.7982889701
Atomization energy at 298.15 K (kcal/mol): -1313.797395539
Atomization enthalpy at 298.15 K (kcal/mol): -1321.50257855
Atomization free energy at 298.15 K (kcal/mol): -1211.697916185