Molecule SMILES: c1cncnc1CO
Rotational constants A, B, C (GHz): 5.32252, 1.55085, 1.20998
Dipole moment mu (Debye): 2.784
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 931.8143
Zero-point vibrational energy (Hartree): 0.109337
Internal energy at 0 K (Hartree): -378.76803
Internal energy at 298.15 K (Hartree): -378.761106
Enthalpy at 298.15 K (Hartree): -378.760162
Free energy at 298.15 K (Hartree): -378.79966
Heat capacity at 298.15 K (cal/mol K): 24.826
Atomization energy at 0 K (kcal/mol): -1443.415654579
Atomization energy at 298.15 K (kcal/mol): -1451.513658224
Atomization enthalpy at 298.15 K (kcal/mol): -1459.218213726
Atomization free energy at 298.15 K (kcal/mol): -1349.2616941831