Molecule SMILES: CCC1(C)NC1C#CC
Rotational constants A, B, C (GHz): 2.75445, 0.85903, 0.7391
Dipole moment mu (Debye): 1.2937
Isotropic polarizability alpha (Bohr^3): 93.72
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1672.8488
Zero-point vibrational energy (Hartree): 0.191688
Internal energy at 0 K (Hartree): -367.176572
Internal energy at 298.15 K (Hartree): -367.165556
Enthalpy at 298.15 K (Hartree): -367.164612
Free energy at 298.15 K (Hartree): -367.213886
Heat capacity at 298.15 K (cal/mol K): 39.12
Atomization energy at 0 K (kcal/mol): -2080.183549874
Atomization energy at 298.15 K (kcal/mol): -2092.82409117
Atomization enthalpy at 298.15 K (kcal/mol): -2105.271987203
Atomization free energy at 298.15 K (kcal/mol): -1934.2349966181