Molecule SMILES: CCc1ncnc(n1)O
Rotational constants A, B, C (GHz): 3.38199, 1.22269, 0.9645
Dipole moment mu (Debye): 2.0563
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1210.2543
Zero-point vibrational energy (Hartree): 0.126548
Internal energy at 0 K (Hartree): -434.146011
Internal energy at 298.15 K (Hartree): -434.138104
Enthalpy at 298.15 K (Hartree): -434.13716
Free energy at 298.15 K (Hartree): -434.179633
Heat capacity at 298.15 K (cal/mol K): 28.757
Atomization energy at 0 K (kcal/mol): -1627.807291702
Atomization energy at 298.15 K (kcal/mol): -1637.065559488
Atomization enthalpy at 298.15 K (kcal/mol): -1645.955479491
Atomization free energy at 298.15 K (kcal/mol): -1518.782623024