Molecule SMILES: c1nc(on1)C2CCC2
Rotational constants A, B, C (GHz): 4.95868, 1.02686, 0.9829
Dipole moment mu (Debye): 2.1073
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1232.4813
Zero-point vibrational energy (Hartree): 0.13824
Internal energy at 0 K (Hartree): -418.003754
Internal energy at 298.15 K (Hartree): -417.996318
Enthalpy at 298.15 K (Hartree): -417.995374
Free energy at 298.15 K (Hartree): -418.036911
Heat capacity at 298.15 K (cal/mol K): 27.381
Atomization energy at 0 K (kcal/mol): -1687.1439152331
Atomization energy at 298.15 K (kcal/mol): -1697.586920011
Atomization enthalpy at 298.15 K (kcal/mol): -1707.0698360191
Atomization free energy at 298.15 K (kcal/mol): -1571.450080903