Molecule SMILES: CC(C)C1NC1C#C
Rotational constants A, B, C (GHz): 3.06767, 1.45992, 1.17164
Dipole moment mu (Debye): 1.5334
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1098.5798
Zero-point vibrational energy (Hartree): 0.163564
Internal energy at 0 K (Hartree): -327.873307
Internal energy at 298.15 K (Hartree): -327.864226
Enthalpy at 298.15 K (Hartree): -327.863282
Free energy at 298.15 K (Hartree): -327.90687
Heat capacity at 298.15 K (cal/mol K): 33.725
Atomization energy at 0 K (kcal/mol): -1794.072703851
Atomization energy at 298.15 K (kcal/mol): -1805.261189321
Atomization enthalpy at 298.15 K (kcal/mol): -1815.930724848
Atomization free energy at 298.15 K (kcal/mol): -1668.2684445131