Molecule SMILES: c1c([nH]nn1)C2CCC2
Rotational constants A, B, C (GHz): 4.96964, 0.97056, 0.90191
Dipole moment mu (Debye): 4.9668
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1306.9076
Zero-point vibrational energy (Hartree): 0.150629
Internal energy at 0 K (Hartree): -398.120326
Internal energy at 298.15 K (Hartree): -398.112656
Enthalpy at 298.15 K (Hartree): -398.111712
Free energy at 298.15 K (Hartree): -398.154519
Heat capacity at 298.15 K (cal/mol K): 28.561
Atomization energy at 0 K (kcal/mol): -1748.022955886
Atomization energy at 298.15 K (kcal/mol): -1759.2076763021
Atomization enthalpy at 298.15 K (kcal/mol): -1769.283588315
Atomization free energy at 298.15 K (kcal/mol): -1626.2416567471