Molecule SMILES: CC1=CCCC1N1CC1
Rotational constants A, B, C (GHz): 2.66138, 1.36725, 0.95262
Dipole moment mu (Debye): 1.035
Isotropic polarizability alpha (Bohr^3): 89.31
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1285.7994
Zero-point vibrational energy (Hartree): 0.194781
Internal energy at 0 K (Hartree): -367.200149
Internal energy at 298.15 K (Hartree): -367.191238
Enthalpy at 298.15 K (Hartree): -367.190294
Free energy at 298.15 K (Hartree): -367.233863
Heat capacity at 298.15 K (cal/mol K): 34.122
Atomization energy at 0 K (kcal/mol): -2094.9783295671
Atomization energy at 298.15 K (kcal/mol): -2108.9397773081
Atomization enthalpy at 298.15 K (kcal/mol): -2121.387673341
Atomization free energy at 298.15 K (kcal/mol): -1946.7707439111