Molecule SMILES: C1NC11CC2CCC=C12
Rotational constants A, B, C (GHz): 3.80613, 1.25064, 1.05475
Dipole moment mu (Debye): 1.4271
Isotropic polarizability alpha (Bohr^3): 87.49
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1187.3721
Zero-point vibrational energy (Hartree): 0.173006
Internal energy at 0 K (Hartree): -365.967045
Internal energy at 298.15 K (Hartree): -365.959409
Enthalpy at 298.15 K (Hartree): -365.958464
Free energy at 298.15 K (Hartree): -365.999072
Heat capacity at 298.15 K (cal/mol K): 30.737
Atomization energy at 0 K (kcal/mol): -1949.046091545
Atomization energy at 298.15 K (kcal/mol): -1962.030507773
Atomization enthalpy at 298.15 K (kcal/mol): -1973.291784287
Atomization free energy at 298.15 K (kcal/mol): -1813.150859978