Molecule SMILES: CC1(C#C)C2C3CC1N23
Rotational constants A, B, C (GHz): 3.26153, 1.52691, 1.31156
Dipole moment mu (Debye): 1.9493
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1017.6675
Zero-point vibrational energy (Hartree): 0.147283
Internal energy at 0 K (Hartree): -364.717099
Internal energy at 298.15 K (Hartree): -364.709234
Enthalpy at 298.15 K (Hartree): -364.70829
Free energy at 298.15 K (Hartree): -364.749007
Heat capacity at 298.15 K (cal/mol K): 31.354
Atomization energy at 0 K (kcal/mol): -1792.5453469451
Atomization energy at 298.15 K (kcal/mol): -1803.6089581241
Atomization enthalpy at 298.15 K (kcal/mol): -1813.684870137
Atomization free energy at 298.15 K (kcal/mol): -1669.9464035791