Molecule SMILES: CC(=O)Cn1cnnn1
Rotational constants A, B, C (GHz): 4.83144, 1.0057, 0.88653
Dipole moment mu (Debye): 6.9256
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.2794
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1268.7799
Zero-point vibrational energy (Hartree): 0.111915
Internal energy at 0 K (Hartree): -450.122563
Internal energy at 298.15 K (Hartree): -450.114248
Enthalpy at 298.15 K (Hartree): -450.113304
Free energy at 298.15 K (Hartree): -450.157069
Heat capacity at 298.15 K (cal/mol K): 28.516
Atomization energy at 0 K (kcal/mol): -1464.4892893261
Atomization energy at 298.15 K (kcal/mol): -1472.602353187
Atomization enthalpy at 298.15 K (kcal/mol): -1480.8992771851
Atomization free energy at 298.15 K (kcal/mol): -1362.396712571