Molecule SMILES: CCc1cnnn1C=O
Rotational constants A, B, C (GHz): 2.12024, 1.64145, 0.99106
Dipole moment mu (Debye): 5.9945
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1168.0771
Zero-point vibrational energy (Hartree): 0.124423
Internal energy at 0 K (Hartree): -434.081516
Internal energy at 298.15 K (Hartree): -434.073229
Enthalpy at 298.15 K (Hartree): -434.072285
Free energy at 298.15 K (Hartree): -434.114918
Heat capacity at 298.15 K (cal/mol K): 29.501
Atomization energy at 0 K (kcal/mol): -1587.336098747
Atomization energy at 298.15 K (kcal/mol): -1596.3559131131
Atomization enthalpy at 298.15 K (kcal/mol): -1605.2458331161
Atomization free energy at 298.15 K (kcal/mol): -1478.1733780891