Molecule SMILES: C1C2C1N1C3COC3C21
Rotational constants A, B, C (GHz): 3.18854, 1.80786, 1.69583
Dipole moment mu (Debye): 0.4298
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 880.3262
Zero-point vibrational energy (Hartree): 0.149994
Internal energy at 0 K (Hartree): -401.82906
Internal energy at 298.15 K (Hartree): -401.822719
Enthalpy at 298.15 K (Hartree): -401.821775
Free energy at 298.15 K (Hartree): -401.859429
Heat capacity at 298.15 K (cal/mol K): 26.845
Atomization energy at 0 K (kcal/mol): -1726.1260293311
Atomization energy at 298.15 K (kcal/mol): -1738.1453367171
Atomization enthalpy at 298.15 K (kcal/mol): -1748.22124873
Atomization free energy at 298.15 K (kcal/mol): -1602.305325942