Molecule SMILES: Cn1ccnc1CC=O
Rotational constants A, B, C (GHz): 3.0342, 1.29443, 1.00479
Dipole moment mu (Debye): 2.2162
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1170.6027
Zero-point vibrational energy (Hartree): 0.136442
Internal energy at 0 K (Hartree): -418.055961
Internal energy at 298.15 K (Hartree): -418.047319
Enthalpy at 298.15 K (Hartree): -418.046375
Free energy at 298.15 K (Hartree): -418.0901
Heat capacity at 298.15 K (cal/mol K): 30.53
Atomization energy at 0 K (kcal/mol): -1719.904277596
Atomization energy at 298.15 K (kcal/mol): -1729.5905065201
Atomization enthalpy at 298.15 K (kcal/mol): -1739.073422528
Atomization free energy at 298.15 K (kcal/mol): -1604.826657104