Molecule SMILES: CC(C)NC(=O)CC#C
Rotational constants A, B, C (GHz): 2.247, 1.0001, 0.81924
Dipole moment mu (Debye): 3.1149
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1503.9373
Zero-point vibrational energy (Hartree): 0.167822
Internal energy at 0 K (Hartree): -403.161134
Internal energy at 298.15 K (Hartree): -403.150391
Enthalpy at 298.15 K (Hartree): -403.149446
Free energy at 298.15 K (Hartree): -403.198708
Heat capacity at 298.15 K (cal/mol K): 38.273
Atomization energy at 0 K (kcal/mol): -1934.162833083
Atomization energy at 298.15 K (kcal/mol): -1945.1969513391
Atomization enthalpy at 298.15 K (kcal/mol): -1956.458227853
Atomization free energy at 298.15 K (kcal/mol): -1801.492370267