Molecule SMILES: c1nc2c(o1)CCC2
Rotational constants A, B, C (GHz): 4.67512, 2.06546, 1.4755
Dipole moment mu (Debye): 1.88
Isotropic polarizability alpha (Bohr^3): 66.19
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 817.2307
Zero-point vibrational energy (Hartree): 0.122603
Internal energy at 0 K (Hartree): -362.699722
Internal energy at 298.15 K (Hartree): -362.693659
Enthalpy at 298.15 K (Hartree): -362.692715
Free energy at 298.15 K (Hartree): -362.730082
Heat capacity at 298.15 K (cal/mol K): 23.133
Atomization energy at 0 K (kcal/mol): -1549.1559411511
Atomization energy at 298.15 K (kcal/mol): -1558.6834102981
Atomization enthalpy at 298.15 K (kcal/mol): -1566.980961805
Atomization free energy at 298.15 K (kcal/mol): -1447.827670358