Molecule SMILES: C1NC11CCC11CO1
Rotational constants A, B, C (GHz): 3.08219, 2.18262, 1.58825
Dipole moment mu (Debye): 2.3334
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 849.659
Zero-point vibrational energy (Hartree): 0.142458
Internal energy at 0 K (Hartree): -363.799293
Internal energy at 298.15 K (Hartree): -363.792115
Enthalpy at 298.15 K (Hartree): -363.791171
Free energy at 298.15 K (Hartree): -363.830805
Heat capacity at 298.15 K (cal/mol K): 27.621
Atomization energy at 0 K (kcal/mol): -1611.295019876
Atomization energy at 298.15 K (kcal/mol): -1621.8999219761
Atomization enthalpy at 298.15 K (kcal/mol): -1631.383465493
Atomization free energy at 298.15 K (kcal/mol): -1497.318677679