Molecule SMILES: Cc1cc2n(n1)CCC2
Rotational constants A, B, C (GHz): 4.57398, 1.21729, 0.98942
Dipole moment mu (Debye): 2.6337
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1220.54
Zero-point vibrational energy (Hartree): 0.1627
Internal energy at 0 K (Hartree): -382.117736
Internal energy at 298.15 K (Hartree): -382.109855
Enthalpy at 298.15 K (Hartree): -382.108911
Free energy at 298.15 K (Hartree): -382.150368
Heat capacity at 298.15 K (cal/mol K): 29.8
Atomization energy at 0 K (kcal/mol): -1895.00187892
Atomization energy at 298.15 K (kcal/mol): -1906.94337519
Atomization enthalpy at 298.15 K (kcal/mol): -1917.612283208
Atomization free energy at 298.15 K (kcal/mol): -1765.8636642651