Molecule SMILES: CC1C2C3C4CN4C2C13
Rotational constants A, B, C (GHz): 4.7321, 1.32266, 1.27284
Dipole moment mu (Debye): 1.497
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1064.3998
Zero-point vibrational energy (Hartree): 0.173597
Internal energy at 0 K (Hartree): -365.937333
Internal energy at 298.15 K (Hartree): -365.930484
Enthalpy at 298.15 K (Hartree): -365.92954
Free energy at 298.15 K (Hartree): -365.968133
Heat capacity at 298.15 K (cal/mol K): 29.01
Atomization energy at 0 K (kcal/mol): -1930.4015441371
Atomization energy at 298.15 K (kcal/mol): -1943.8798099481
Atomization enthalpy at 298.15 K (kcal/mol): -1955.141713971
Atomization free energy at 298.15 K (kcal/mol): -1793.7363590271