Molecule SMILES: Cc1c(ncn1C)CO
Rotational constants A, B, C (GHz): 2.9201, 1.28481, 0.93824
Dipole moment mu (Debye): 4.1408
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1259.5962
Zero-point vibrational energy (Hartree): 0.159671
Internal energy at 0 K (Hartree): -419.248008
Internal energy at 298.15 K (Hartree): -419.238481
Enthalpy at 298.15 K (Hartree): -419.237537
Free energy at 298.15 K (Hartree): -419.282643
Heat capacity at 298.15 K (cal/mol K): 34.007
Atomization energy at 0 K (kcal/mol): -1840.072878605
Atomization energy at 298.15 K (kcal/mol): -1850.980867552
Atomization enthalpy at 298.15 K (kcal/mol): -1861.64977557
Atomization free energy at 298.15 K (kcal/mol): -1711.935540805