Molecule SMILES: CCC12NC1CC=C2C
Rotational constants A, B, C (GHz): 2.07548, 1.61547, 1.22738
Dipole moment mu (Debye): 1.5824
Isotropic polarizability alpha (Bohr^3): 87.55
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1171.8542
Zero-point vibrational energy (Hartree): 0.194446
Internal energy at 0 K (Hartree): -367.211069
Internal energy at 298.15 K (Hartree): -367.201917
Enthalpy at 298.15 K (Hartree): -367.200973
Free energy at 298.15 K (Hartree): -367.244514
Heat capacity at 298.15 K (cal/mol K): 35.353
Atomization energy at 0 K (kcal/mol): -2101.830727847
Atomization energy at 298.15 K (kcal/mol): -2115.640945919
Atomization enthalpy at 298.15 K (kcal/mol): -2128.088841952
Atomization free energy at 298.15 K (kcal/mol): -1953.45434227