Molecule SMILES: CC1C2N3C(C)C1C23C
Rotational constants A, B, C (GHz): 2.49842, 1.592, 1.2033
Dipole moment mu (Debye): 1.6614
Isotropic polarizability alpha (Bohr^3): 86.21
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1154.37
Zero-point vibrational energy (Hartree): 0.193587
Internal energy at 0 K (Hartree): -367.157489
Internal energy at 298.15 K (Hartree): -367.148294
Enthalpy at 298.15 K (Hartree): -367.14735
Free energy at 298.15 K (Hartree): -367.191073
Heat capacity at 298.15 K (cal/mol K): 35.186
Atomization energy at 0 K (kcal/mol): -2068.208795627
Atomization energy at 298.15 K (kcal/mol): -2081.9920308121
Atomization enthalpy at 298.15 K (kcal/mol): -2094.439926845
Atomization free energy at 298.15 K (kcal/mol): -1919.919633801