Molecule SMILES: CC12NC1CCC=C2
Rotational constants A, B, C (GHz): 3.35313, 2.01953, 1.54331
Dipole moment mu (Debye): 1.5798
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 898.0042
Zero-point vibrational energy (Hartree): 0.167489
Internal energy at 0 K (Hartree): -327.920547
Internal energy at 298.15 K (Hartree): -327.913197
Enthalpy at 298.15 K (Hartree): -327.912253
Free energy at 298.15 K (Hartree): -327.951724
Heat capacity at 298.15 K (cal/mol K): 29.199
Atomization energy at 0 K (kcal/mol): -1823.716229011
Atomization energy at 298.15 K (kcal/mol): -1835.9909325601
Atomization enthalpy at 298.15 K (kcal/mol): -1846.660468087
Atomization free energy at 298.15 K (kcal/mol): -1696.414733199