Molecule SMILES: O=C1C2N3CC2(C#C)C13
Rotational constants A, B, C (GHz): 2.62045, 1.72847, 1.19995
Dipole moment mu (Debye): 3.2672
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 994.1005
Zero-point vibrational energy (Hartree): 0.099835
Internal energy at 0 K (Hartree): -399.421013
Internal energy at 298.15 K (Hartree): -399.413892
Enthalpy at 298.15 K (Hartree): -399.412948
Free energy at 298.15 K (Hartree): -399.452661
Heat capacity at 298.15 K (cal/mol K): 27.702
Atomization energy at 0 K (kcal/mol): -1470.758104236
Atomization energy at 298.15 K (kcal/mol): -1478.733743626
Atomization enthalpy at 298.15 K (kcal/mol): -1486.437671619
Atomization free energy at 298.15 K (kcal/mol): -1374.481908402