Molecule SMILES: CN1C2C=CC3CC2C13
Rotational constants A, B, C (GHz): 3.06431, 1.78236, 1.51603
Dipole moment mu (Debye): 1.0328
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 962.9157
Zero-point vibrational energy (Hartree): 0.173387
Internal energy at 0 K (Hartree): -365.955758
Internal energy at 298.15 K (Hartree): -365.948829
Enthalpy at 298.15 K (Hartree): -365.947885
Free energy at 298.15 K (Hartree): -365.986474
Heat capacity at 298.15 K (cal/mol K): 29.606
Atomization energy at 0 K (kcal/mol): -1941.963397462
Atomization energy at 298.15 K (kcal/mol): -1955.391462553
Atomization enthalpy at 298.15 K (kcal/mol): -1966.653366576
Atomization free energy at 298.15 K (kcal/mol): -1805.245501596