Molecule SMILES: c1nc(on1)C2(CC2)O
Rotational constants A, B, C (GHz): 3.78814, 1.33867, 1.07684
Dipole moment mu (Debye): 0.9588
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1076.2315
Zero-point vibrational energy (Hartree): 0.112632
Internal energy at 0 K (Hartree): -453.928634
Internal energy at 298.15 K (Hartree): -453.920956
Enthalpy at 298.15 K (Hartree): -453.920012
Free energy at 298.15 K (Hartree): -453.961205
Heat capacity at 298.15 K (cal/mol K): 28.474
Atomization energy at 0 K (kcal/mol): -1503.672206304
Atomization energy at 298.15 K (kcal/mol): -1512.1856209071
Atomization enthalpy at 298.15 K (kcal/mol): -1520.482544905
Atomization free energy at 298.15 K (kcal/mol): -1400.7255898