Molecule SMILES: c1c(nc([nH]1)N2CC2)O
Rotational constants A, B, C (GHz): 4.1089, 1.12785, 0.95011
Dipole moment mu (Debye): 1.7222
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.1919
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1208.5685
Zero-point vibrational energy (Hartree): 0.126084
Internal energy at 0 K (Hartree): -434.074571
Internal energy at 298.15 K (Hartree): -434.066739
Enthalpy at 298.15 K (Hartree): -434.065794
Free energy at 298.15 K (Hartree): -434.107972
Heat capacity at 298.15 K (cal/mol K): 29.619
Atomization energy at 0 K (kcal/mol): -1582.978048742
Atomization energy at 298.15 K (kcal/mol): -1592.283379703
Atomization enthalpy at 298.15 K (kcal/mol): -1601.172672197
Atomization free energy at 298.15 K (kcal/mol): -1473.8147005751