Molecule SMILES: CCC1(C)NC1C#C
Rotational constants A, B, C (GHz): 3.11934, 1.46312, 1.1894
Dipole moment mu (Debye): 1.7512
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1091.9856
Zero-point vibrational energy (Hartree): 0.163326
Internal energy at 0 K (Hartree): -327.876495
Internal energy at 298.15 K (Hartree): -327.86733
Enthalpy at 298.15 K (Hartree): -327.866386
Free energy at 298.15 K (Hartree): -327.909958
Heat capacity at 298.15 K (cal/mol K): 34.102
Atomization energy at 0 K (kcal/mol): -1796.073202543
Atomization energy at 298.15 K (kcal/mol): -1807.208977257
Atomization enthalpy at 298.15 K (kcal/mol): -1817.878512784
Atomization free energy at 298.15 K (kcal/mol): -1670.2061923051