Molecule SMILES: CC1=CCCCC2NC12
Rotational constants A, B, C (GHz): 2.33544, 1.59798, 1.20131
Dipole moment mu (Debye): 1.5101
Isotropic polarizability alpha (Bohr^3): 87.85
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1154.2438
Zero-point vibrational energy (Hartree): 0.196883
Internal energy at 0 K (Hartree): -367.200685
Internal energy at 298.15 K (Hartree): -367.192217
Enthalpy at 298.15 K (Hartree): -367.191273
Free energy at 298.15 K (Hartree): -367.233311
Heat capacity at 298.15 K (cal/mol K): 33.666
Atomization energy at 0 K (kcal/mol): -2095.3146743911
Atomization energy at 298.15 K (kcal/mol): -2109.5541086191
Atomization enthalpy at 298.15 K (kcal/mol): -2122.002004652
Atomization free energy at 298.15 K (kcal/mol): -1946.4243589431