Molecule SMILES: c1c2n(nc1O)CCC2
Rotational constants A, B, C (GHz): 4.65897, 1.23467, 0.99815
Dipole moment mu (Debye): 2.8276
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1152.8421
Zero-point vibrational energy (Hartree): 0.139877
Internal energy at 0 K (Hartree): -418.046773
Internal energy at 298.15 K (Hartree): -418.039548
Enthalpy at 298.15 K (Hartree): -418.038604
Free energy at 298.15 K (Hartree): -418.078431
Heat capacity at 298.15 K (cal/mol K): 28.187
Atomization energy at 0 K (kcal/mol): -1714.138724904
Atomization energy at 298.15 K (kcal/mol): -1724.7141340811
Atomization enthalpy at 298.15 K (kcal/mol): -1734.197050089
Atomization free energy at 298.15 K (kcal/mol): -1597.5042545831