Molecule SMILES: c1nc([nH]n1)CC2CC2
Rotational constants A, B, C (GHz): 5.13796, 0.94588, 0.82848
Dipole moment mu (Debye): 3.4682
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1369.2993
Zero-point vibrational energy (Hartree): 0.150686
Internal energy at 0 K (Hartree): -398.146645
Internal energy at 298.15 K (Hartree): -398.138752
Enthalpy at 298.15 K (Hartree): -398.137808
Free energy at 298.15 K (Hartree): -398.180308
Heat capacity at 298.15 K (cal/mol K): 29.252
Atomization energy at 0 K (kcal/mol): -1764.538365257
Atomization energy at 298.15 K (kcal/mol): -1775.5831511661
Atomization enthalpy at 298.15 K (kcal/mol): -1785.659063179
Atomization free energy at 298.15 K (kcal/mol): -1642.4244863481