Molecule SMILES: CC12C3C1C1C3CN21
Rotational constants A, B, C (GHz): 3.93906, 2.48873, 2.15229
Dipole moment mu (Debye): 1.4556
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 719.0739
Zero-point vibrational energy (Hartree): 0.143696
Internal energy at 0 K (Hartree): -326.635755
Internal energy at 298.15 K (Hartree): -326.629708
Enthalpy at 298.15 K (Hartree): -326.628764
Free energy at 298.15 K (Hartree): -326.665438
Heat capacity at 298.15 K (cal/mol K): 25.121
Atomization energy at 0 K (kcal/mol): -1645.3493057971
Atomization energy at 298.15 K (kcal/mol): -1656.6645480851
Atomization enthalpy at 298.15 K (kcal/mol): -1666.148091602
Atomization free energy at 298.15 K (kcal/mol): -1530.4812733111