Molecule SMILES: c1c(c2n(n1)CCC2)N
Rotational constants A, B, C (GHz): 3.12231, 1.56614, 1.07038
Dipole moment mu (Debye): 3.0443
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.1867
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1107.5165
Zero-point vibrational energy (Hartree): 0.152027
Internal energy at 0 K (Hartree): -398.156385
Internal energy at 298.15 K (Hartree): -398.148632
Enthalpy at 298.15 K (Hartree): -398.147688
Free energy at 298.15 K (Hartree): -398.188714
Heat capacity at 298.15 K (cal/mol K): 29.506
Atomization energy at 0 K (kcal/mol): -1770.650302917
Atomization energy at 298.15 K (kcal/mol): -1781.7829400861
Atomization enthalpy at 298.15 K (kcal/mol): -1791.858852099
Atomization free energy at 298.15 K (kcal/mol): -1647.699327002