Molecule SMILES: Cc1cncnc1CO
Rotational constants A, B, C (GHz): 2.78363, 1.45786, 1.02578
Dipole moment mu (Debye): 1.3204
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1142.7224
Zero-point vibrational energy (Hartree): 0.137548
Internal energy at 0 K (Hartree): -418.060972
Internal energy at 298.15 K (Hartree): -418.052654
Enthalpy at 298.15 K (Hartree): -418.05171
Free energy at 298.15 K (Hartree): -418.094164
Heat capacity at 298.15 K (cal/mol K): 30.467
Atomization energy at 0 K (kcal/mol): -1723.048725195
Atomization energy at 298.15 K (kcal/mol): -1732.9382670351
Atomization enthalpy at 298.15 K (kcal/mol): -1742.421183043
Atomization free energy at 298.15 K (kcal/mol): -1607.37685368