Molecule SMILES: CC12C3N1C1CC2C=C31
Rotational constants A, B, C (GHz): 3.14041, 2.06404, 1.89986
Dipole moment mu (Debye): 3.7345
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.1852
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 832.1811
Zero-point vibrational energy (Hartree): 0.147709
Internal energy at 0 K (Hartree): -364.679063
Internal energy at 298.15 K (Hartree): -364.672127
Enthalpy at 298.15 K (Hartree): -364.671183
Free energy at 298.15 K (Hartree): -364.709768
Heat capacity at 298.15 K (cal/mol K): 28.778
Atomization energy at 0 K (kcal/mol): -1768.677414621
Atomization energy at 298.15 K (kcal/mol): -1780.323981661
Atomization enthalpy at 298.15 K (kcal/mol): -1790.399893674
Atomization free energy at 298.15 K (kcal/mol): -1645.323577928