Molecule SMILES: c1c(c([nH]n1)C2CC2)N
Rotational constants A, B, C (GHz): 2.86407, 1.39991, 0.99338
Dipole moment mu (Debye): 3.0948
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.1899
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1183.2511
Zero-point vibrational energy (Hartree): 0.15031
Internal energy at 0 K (Hartree): -398.130224
Internal energy at 298.15 K (Hartree): -398.12183
Enthalpy at 298.15 K (Hartree): -398.120886
Free energy at 298.15 K (Hartree): -398.163791
Heat capacity at 298.15 K (cal/mol K): 31.639
Atomization energy at 0 K (kcal/mol): -1754.234039968
Atomization energy at 298.15 K (kcal/mol): -1764.964443868
Atomization enthalpy at 298.15 K (kcal/mol): -1775.040355881
Atomization free energy at 298.15 K (kcal/mol): -1632.059920195