Molecule SMILES: CN1C2C3C1CC23C
Rotational constants A, B, C (GHz): 3.89524, 1.82475, 1.77014
Dipole moment mu (Debye): 0.901
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): 0.0943
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 867.5688
Zero-point vibrational energy (Hartree): 0.165662
Internal energy at 0 K (Hartree): -327.859026
Internal energy at 298.15 K (Hartree): -327.851686
Enthalpy at 298.15 K (Hartree): -327.850741
Free energy at 298.15 K (Hartree): -327.89001
Heat capacity at 298.15 K (cal/mol K): 29.241
Atomization energy at 0 K (kcal/mol): -1785.111247822
Atomization energy at 298.15 K (kcal/mol): -1797.392226461
Atomization enthalpy at 298.15 K (kcal/mol): -1808.061134479
Atomization free energy at 298.15 K (kcal/mol): -1657.688642773