Molecule SMILES: CC1C2C3C2N2CC1C32
Rotational constants A, B, C (GHz): 2.89383, 1.97193, 1.60459
Dipole moment mu (Debye): 1.6011
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 922.072
Zero-point vibrational energy (Hartree): 0.174207
Internal energy at 0 K (Hartree): -365.95523
Internal energy at 298.15 K (Hartree): -365.948575
Enthalpy at 298.15 K (Hartree): -365.947631
Free energy at 298.15 K (Hartree): -365.985835
Heat capacity at 298.15 K (cal/mol K): 28.491
Atomization energy at 0 K (kcal/mol): -1941.63207271
Atomization energy at 298.15 K (kcal/mol): -1955.2320752671
Atomization enthalpy at 298.15 K (kcal/mol): -1966.49397929
Atomization free energy at 298.15 K (kcal/mol): -1804.8445233451