Molecule SMILES: c1cnc-2noccc12
Rotational constants A, B, C (GHz): 3.98647, 1.73463, 1.20869
Dipole moment mu (Debye): 4.5972
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0866
HOMO-LUMO gap (Hartree): 0.1455
Electronic spatial extent r2 (Bohr^2): 923.6409
Zero-point vibrational energy (Hartree): 0.092302
Internal energy at 0 K (Hartree): -415.605443
Internal energy at 298.15 K (Hartree): -415.599603
Enthalpy at 298.15 K (Hartree): -415.598658
Free energy at 298.15 K (Hartree): -415.635548
Heat capacity at 298.15 K (cal/mol K): 23.467
Atomization energy at 0 K (kcal/mol): -1437.885417762
Atomization energy at 298.15 K (kcal/mol): -1445.775715928
Atomization enthalpy at 298.15 K (kcal/mol): -1452.886020407
Atomization free energy at 298.15 K (kcal/mol): -1347.0183495081