Molecule SMILES: CCc1c(nccn1)O
Rotational constants A, B, C (GHz): 2.76999, 1.50222, 1.05362
Dipole moment mu (Debye): 0.9767
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1137.1128
Zero-point vibrational energy (Hartree): 0.137763
Internal energy at 0 K (Hartree): -418.077114
Internal energy at 298.15 K (Hartree): -418.069116
Enthalpy at 298.15 K (Hartree): -418.068172
Free energy at 298.15 K (Hartree): -418.110072
Heat capacity at 298.15 K (cal/mol K): 30.075
Atomization energy at 0 K (kcal/mol): -1733.177975473
Atomization energy at 298.15 K (kcal/mol): -1743.2683201931
Atomization enthalpy at 298.15 K (kcal/mol): -1752.751236201
Atomization free energy at 298.15 K (kcal/mol): -1617.359266852