Molecule SMILES: CC1C=C2CN3C1C23C
Rotational constants A, B, C (GHz): 3.05819, 1.50468, 1.33749
Dipole moment mu (Debye): 0.8578
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 1068.3546
Zero-point vibrational energy (Hartree): 0.170341
Internal energy at 0 K (Hartree): -365.900986
Internal energy at 298.15 K (Hartree): -365.892796
Enthalpy at 298.15 K (Hartree): -365.891852
Free energy at 298.15 K (Hartree): -365.933147
Heat capacity at 298.15 K (cal/mol K): 32.586
Atomization energy at 0 K (kcal/mol): -1907.593474514
Atomization energy at 298.15 K (kcal/mol): -1920.230250756
Atomization enthalpy at 298.15 K (kcal/mol): -1931.492154779
Atomization free energy at 298.15 K (kcal/mol): -1771.7823291531