Molecule SMILES: C#CCC12CC1C1NC21
Rotational constants A, B, C (GHz): 3.58051, 1.15464, 1.04065
Dipole moment mu (Debye): 1.8263
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1190.7179
Zero-point vibrational energy (Hartree): 0.146653
Internal energy at 0 K (Hartree): -364.686722
Internal energy at 298.15 K (Hartree): -364.67865
Enthalpy at 298.15 K (Hartree): -364.677706
Free energy at 298.15 K (Hartree): -364.719593
Heat capacity at 298.15 K (cal/mol K): 31.929
Atomization energy at 0 K (kcal/mol): -1773.483506052
Atomization energy at 298.15 K (kcal/mol): -1784.4172228681
Atomization enthalpy at 298.15 K (kcal/mol): -1794.493134881
Atomization free energy at 298.15 K (kcal/mol): -1651.488853853