Molecule SMILES: CC1C=C2CN3C2C13C
Rotational constants A, B, C (GHz): 2.45165, 1.96583, 1.37465
Dipole moment mu (Debye): 1.0152
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.1727
Electronic spatial extent r2 (Bohr^2): 1010.891
Zero-point vibrational energy (Hartree): 0.170336
Internal energy at 0 K (Hartree): -365.897906
Internal energy at 298.15 K (Hartree): -365.8898
Enthalpy at 298.15 K (Hartree): -365.888856
Free energy at 298.15 K (Hartree): -365.929889
Heat capacity at 298.15 K (cal/mol K): 32.549
Atomization energy at 0 K (kcal/mol): -1905.660746794
Atomization energy at 298.15 K (kcal/mol): -1918.350233792
Atomization enthalpy at 298.15 K (kcal/mol): -1929.612137815
Atomization free energy at 298.15 K (kcal/mol): -1769.7379048311