Molecule SMILES: C1OC1C1C2C3CN2C13
Rotational constants A, B, C (GHz): 5.77784, 1.0002, 0.98731
Dipole moment mu (Debye): 2.2974
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1232.3197
Zero-point vibrational energy (Hartree): 0.148336
Internal energy at 0 K (Hartree): -401.814684
Internal energy at 298.15 K (Hartree): -401.80759
Enthalpy at 298.15 K (Hartree): -401.806646
Free energy at 298.15 K (Hartree): -401.846697
Heat capacity at 298.15 K (cal/mol K): 27.77
Atomization energy at 0 K (kcal/mol): -1717.1049599471
Atomization energy at 298.15 K (kcal/mol): -1728.6517530561
Atomization enthalpy at 298.15 K (kcal/mol): -1738.727665069
Atomization free energy at 298.15 K (kcal/mol): -1594.315881354