Molecule SMILES: Cn1c(nc(n1)N)CO
Rotational constants A, B, C (GHz): 3.20707, 1.21649, 0.93011
Dipole moment mu (Debye): 1.5036
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1237.2048
Zero-point vibrational energy (Hartree): 0.137722
Internal energy at 0 K (Hartree): -451.351509
Internal energy at 298.15 K (Hartree): -451.342512
Enthalpy at 298.15 K (Hartree): -451.341568
Free energy at 298.15 K (Hartree): -451.385312
Heat capacity at 298.15 K (cal/mol K): 32.589
Atomization energy at 0 K (kcal/mol): -1607.812344926
Atomization energy at 298.15 K (kcal/mol): -1617.274553137
Atomization enthalpy at 298.15 K (kcal/mol): -1626.757469145
Atomization free energy at 298.15 K (kcal/mol): -1491.907667572