Molecule SMILES: c1nc(nn1CCO)O
Rotational constants A, B, C (GHz): 4.77371, 0.83248, 0.74557
Dipole moment mu (Debye): 1.7839
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1460.9642
Zero-point vibrational energy (Hartree): 0.125771
Internal energy at 0 K (Hartree): -471.222937
Internal energy at 298.15 K (Hartree): -471.214442
Enthalpy at 298.15 K (Hartree): -471.213498
Free energy at 298.15 K (Hartree): -471.257071
Heat capacity at 298.15 K (cal/mol K): 30.329
Atomization energy at 0 K (kcal/mol): -1539.403196273
Atomization energy at 298.15 K (kcal/mol): -1548.2918612581
Atomization enthalpy at 298.15 K (kcal/mol): -1557.181781261
Atomization free energy at 298.15 K (kcal/mol): -1430.443788531