Molecule SMILES: C(c1c(onn1)CO)N
Rotational constants A, B, C (GHz): 2.12339, 1.63902, 1.00423
Dipole moment mu (Debye): 3.6061
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1145.8769
Zero-point vibrational energy (Hartree): 0.124479
Internal energy at 0 K (Hartree): -471.16488
Internal energy at 298.15 K (Hartree): -471.156134
Enthalpy at 298.15 K (Hartree): -471.155189
Free energy at 298.15 K (Hartree): -471.199138
Heat capacity at 298.15 K (cal/mol K): 31.072
Atomization energy at 0 K (kcal/mol): -1502.97190626
Atomization energy at 298.15 K (kcal/mol): -1511.703066486
Atomization enthalpy at 298.15 K (kcal/mol): -1520.5923589801
Atomization free energy at 298.15 K (kcal/mol): -1394.090309634