Molecule SMILES: c1cc2n(c1)CCCN2
Rotational constants A, B, C (GHz): 3.45356, 1.57227, 1.12497
Dipole moment mu (Debye): 2.9243
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.1702
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1078.5321
Zero-point vibrational energy (Hartree): 0.16398
Internal energy at 0 K (Hartree): -382.110986
Internal energy at 298.15 K (Hartree): -382.103692
Enthalpy at 298.15 K (Hartree): -382.102748
Free energy at 298.15 K (Hartree): -382.142642
Heat capacity at 298.15 K (cal/mol K): 29.485
Atomization energy at 0 K (kcal/mol): -1890.7661931701
Atomization energy at 298.15 K (kcal/mol): -1903.0760372231
Atomization enthalpy at 298.15 K (kcal/mol): -1913.744945241
Atomization free energy at 298.15 K (kcal/mol): -1761.0155297311