Molecule SMILES: Cc1c(coc1CO)N
Rotational constants A, B, C (GHz): 2.87425, 1.26075, 0.91934
Dipole moment mu (Debye): 2.396
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.1929
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1256.6443
Zero-point vibrational energy (Hartree): 0.147341
Internal energy at 0 K (Hartree): -439.106714
Internal energy at 298.15 K (Hartree): -439.097241
Enthalpy at 298.15 K (Hartree): -439.096296
Free energy at 298.15 K (Hartree): -439.141095
Heat capacity at 298.15 K (cal/mol K): 34.585
Atomization energy at 0 K (kcal/mol): -1763.6805604541
Atomization energy at 298.15 K (kcal/mol): -1773.733882143
Atomization enthalpy at 298.15 K (kcal/mol): -1783.809166647
Atomization free energy at 298.15 K (kcal/mol): -1642.1213995011