Molecule SMILES: C1C2C1N1C3COC2C13
Rotational constants A, B, C (GHz): 2.82, 2.13747, 1.79984
Dipole moment mu (Debye): 0.2806
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 842.0686
Zero-point vibrational energy (Hartree): 0.151082
Internal energy at 0 K (Hartree): -401.893031
Internal energy at 298.15 K (Hartree): -401.886916
Enthalpy at 298.15 K (Hartree): -401.885972
Free energy at 298.15 K (Hartree): -401.923161
Heat capacity at 298.15 K (cal/mol K): 26.332
Atomization energy at 0 K (kcal/mol): -1766.26840757
Atomization energy at 298.15 K (kcal/mol): -1778.42953199
Atomization enthalpy at 298.15 K (kcal/mol): -1788.505444003
Atomization free energy at 298.15 K (kcal/mol): -1642.29772953