Molecule SMILES: CNc1c[nH]nc1CO
Rotational constants A, B, C (GHz): 1.90311, 1.71254, 0.94822
Dipole moment mu (Debye): 2.6285
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.1868
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1228.4959
Zero-point vibrational energy (Hartree): 0.149463
Internal energy at 0 K (Hartree): -435.271428
Internal energy at 298.15 K (Hartree): -435.262447
Enthalpy at 298.15 K (Hartree): -435.261503
Free energy at 298.15 K (Hartree): -435.305194
Heat capacity at 298.15 K (cal/mol K): 33.103
Atomization energy at 0 K (kcal/mol): -1706.164968041
Atomization energy at 298.15 K (kcal/mol): -1716.526396649
Atomization enthalpy at 298.15 K (kcal/mol): -1726.602308662
Atomization free energy at 298.15 K (kcal/mol): -1583.859698887