Molecule SMILES: c1c(nc(o1)O)N2CC2
Rotational constants A, B, C (GHz): 4.3965, 1.11458, 0.95505
Dipole moment mu (Debye): 1.5637
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1189.4895
Zero-point vibrational energy (Hartree): 0.113519
Internal energy at 0 K (Hartree): -453.941398
Internal energy at 298.15 K (Hartree): -453.933898
Enthalpy at 298.15 K (Hartree): -453.932954
Free energy at 298.15 K (Hartree): -453.973877
Heat capacity at 298.15 K (cal/mol K): 28.214
Atomization energy at 0 K (kcal/mol): -1511.68173118
Atomization energy at 298.15 K (kcal/mol): -1520.306842385
Atomization enthalpy at 298.15 K (kcal/mol): -1528.603766383
Atomization free energy at 298.15 K (kcal/mol): -1408.6773838481