Molecule SMILES: C1C2C3NC3C3OC2C13
Rotational constants A, B, C (GHz): 2.81674, 2.20161, 1.76547
Dipole moment mu (Debye): 0.9588
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 837.9822
Zero-point vibrational energy (Hartree): 0.15195
Internal energy at 0 K (Hartree): -401.876236
Internal energy at 298.15 K (Hartree): -401.870405
Enthalpy at 298.15 K (Hartree): -401.869461
Free energy at 298.15 K (Hartree): -401.906011
Heat capacity at 298.15 K (cal/mol K): 25.893
Atomization energy at 0 K (kcal/mol): -1755.729393915
Atomization energy at 298.15 K (kcal/mol): -1768.0687308911
Atomization enthalpy at 298.15 K (kcal/mol): -1778.144642904
Atomization free energy at 298.15 K (kcal/mol): -1631.53595018