Molecule SMILES: C1NC1C1=CCCCC1
Rotational constants A, B, C (GHz): 3.6814, 1.02631, 0.88151
Dipole moment mu (Debye): 1.1936
Isotropic polarizability alpha (Bohr^3): 90.12
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1393.1487
Zero-point vibrational energy (Hartree): 0.19714
Internal energy at 0 K (Hartree): -367.209314
Internal energy at 298.15 K (Hartree): -367.200919
Enthalpy at 298.15 K (Hartree): -367.199975
Free energy at 298.15 K (Hartree): -367.242565
Heat capacity at 298.15 K (cal/mol K): 32.926
Atomization energy at 0 K (kcal/mol): -2100.729449552
Atomization energy at 298.15 K (kcal/mol): -2115.0146919371
Atomization enthalpy at 298.15 K (kcal/mol): -2127.46258797
Atomization free energy at 298.15 K (kcal/mol): -1952.231327229