Molecule SMILES: CC12C3C4C1CCC2N34
Rotational constants A, B, C (GHz): 2.36749, 2.16564, 1.74485
Dipole moment mu (Debye): 1.8545
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 915.5354
Zero-point vibrational energy (Hartree): 0.173503
Internal energy at 0 K (Hartree): -365.969109
Internal energy at 298.15 K (Hartree): -365.962076
Enthalpy at 298.15 K (Hartree): -365.961132
Free energy at 298.15 K (Hartree): -366.000073
Heat capacity at 298.15 K (cal/mol K): 29.325
Atomization energy at 0 K (kcal/mol): -1950.3412701211
Atomization energy at 298.15 K (kcal/mol): -1963.7040742761
Atomization enthalpy at 298.15 K (kcal/mol): -1974.965978299
Atomization free energy at 298.15 K (kcal/mol): -1813.7789964871