Molecule SMILES: CC1C2C3N1C2C31CC1
Rotational constants A, B, C (GHz): 5.17597, 1.11331, 1.09921
Dipole moment mu (Debye): 1.5647
Isotropic polarizability alpha (Bohr^3): 85.1
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1199.9737
Zero-point vibrational energy (Hartree): 0.171008
Internal energy at 0 K (Hartree): -365.894369
Internal energy at 298.15 K (Hartree): -365.886693
Enthalpy at 298.15 K (Hartree): -365.885749
Free energy at 298.15 K (Hartree): -365.926138
Heat capacity at 298.15 K (cal/mol K): 31.121
Atomization energy at 0 K (kcal/mol): -1903.441247461
Atomization energy at 298.15 K (kcal/mol): -1916.400563329
Atomization enthalpy at 298.15 K (kcal/mol): -1927.662467352
Atomization free energy at 298.15 K (kcal/mol): -1767.384118572