Molecule SMILES: c1c2n(nc1O)CC2
Rotational constants A, B, C (GHz): 6.47439, 1.64155, 1.33865
Dipole moment mu (Debye): 2.5883
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 868.647
Zero-point vibrational energy (Hartree): 0.109739
Internal energy at 0 K (Hartree): -378.706658
Internal energy at 298.15 K (Hartree): -378.700274
Enthalpy at 298.15 K (Hartree): -378.69933
Free energy at 298.15 K (Hartree): -378.737313
Heat capacity at 298.15 K (cal/mol K): 24.196
Atomization energy at 0 K (kcal/mol): -1404.904172231
Atomization energy at 298.15 K (kcal/mol): -1413.341030736
Atomization enthalpy at 298.15 K (kcal/mol): -1421.045586238
Atomization free energy at 298.15 K (kcal/mol): -1310.13839056