Molecule SMILES: CN1C2C3CC1C23C
Rotational constants A, B, C (GHz): 3.99766, 1.8759, 1.682
Dipole moment mu (Debye): 0.7427
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.0948
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 875.5479
Zero-point vibrational energy (Hartree): 0.165861
Internal energy at 0 K (Hartree): -327.86004
Internal energy at 298.15 K (Hartree): -327.852644
Enthalpy at 298.15 K (Hartree): -327.8517
Free energy at 298.15 K (Hartree): -327.891128
Heat capacity at 298.15 K (cal/mol K): 29.171
Atomization energy at 0 K (kcal/mol): -1785.747541948
Atomization energy at 298.15 K (kcal/mol): -1797.993380083
Atomization enthalpy at 298.15 K (kcal/mol): -1808.66291561
Atomization free energy at 298.15 K (kcal/mol): -1658.390197835