Molecule SMILES: C#CCC12C3CN1CC23
Rotational constants A, B, C (GHz): 4.00198, 1.14627, 1.14015
Dipole moment mu (Debye): 1.2184
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1145.3192
Zero-point vibrational energy (Hartree): 0.147814
Internal energy at 0 K (Hartree): -364.699477
Internal energy at 298.15 K (Hartree): -364.691679
Enthalpy at 298.15 K (Hartree): -364.690735
Free energy at 298.15 K (Hartree): -364.732099
Heat capacity at 298.15 K (cal/mol K): 30.465
Atomization energy at 0 K (kcal/mol): -1781.4873833471
Atomization energy at 298.15 K (kcal/mol): -1792.5930376291
Atomization enthalpy at 298.15 K (kcal/mol): -1802.668949642
Atomization free energy at 298.15 K (kcal/mol): -1659.3364814071