Molecule SMILES: Cc1cncn1C=O
Rotational constants A, B, C (GHz): 3.32957, 2.05857, 1.28226
Dipole moment mu (Debye): 3.5078
Isotropic polarizability alpha (Bohr^3): 65.79
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 890.9599
Zero-point vibrational energy (Hartree): 0.108375
Internal energy at 0 K (Hartree): -378.781714
Internal energy at 298.15 K (Hartree): -378.774649
Enthalpy at 298.15 K (Hartree): -378.773705
Free energy at 298.15 K (Hartree): -378.813076
Heat capacity at 298.15 K (cal/mol K): 25.401
Atomization energy at 0 K (kcal/mol): -1452.002487735
Atomization energy at 298.15 K (kcal/mol): -1460.012012611
Atomization enthalpy at 298.15 K (kcal/mol): -1467.716568113
Atomization free energy at 298.15 K (kcal/mol): -1357.6803549271