Molecule SMILES: C#CC12CC3CN(C1)C23
Rotational constants A, B, C (GHz): 3.95914, 1.4049, 1.23621
Dipole moment mu (Debye): 1.4207
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1036.4613
Zero-point vibrational energy (Hartree): 0.148748
Internal energy at 0 K (Hartree): -364.715263
Internal energy at 298.15 K (Hartree): -364.708056
Enthalpy at 298.15 K (Hartree): -364.707112
Free energy at 298.15 K (Hartree): -364.746568
Heat capacity at 298.15 K (cal/mol K): 29.573
Atomization energy at 0 K (kcal/mol): -1791.3932404211
Atomization energy at 298.15 K (kcal/mol): -1802.8697525221
Atomization enthalpy at 298.15 K (kcal/mol): -1812.945664535
Atomization free energy at 298.15 K (kcal/mol): -1668.4159091281