Molecule SMILES: O=C1CC2(CC2C#C)N1
Rotational constants A, B, C (GHz): 3.73477, 1.03715, 0.90674
Dipole moment mu (Debye): 3.3368
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1262.9884
Zero-point vibrational energy (Hartree): 0.122471
Internal energy at 0 K (Hartree): -400.718632
Internal energy at 298.15 K (Hartree): -400.710137
Enthalpy at 298.15 K (Hartree): -400.709193
Free energy at 298.15 K (Hartree): -400.752043
Heat capacity at 298.15 K (cal/mol K): 32.1
Atomization energy at 0 K (kcal/mol): -1657.1740853931
Atomization energy at 298.15 K (kcal/mol): -1666.0646329051
Atomization enthalpy at 298.15 K (kcal/mol): -1674.954552908
Atomization free energy at 298.15 K (kcal/mol): -1548.633226154