Molecule SMILES: CC(C)CNC(=O)C#C
Rotational constants A, B, C (GHz): 3.83014, 0.7409, 0.73641
Dipole moment mu (Debye): 3.6476
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1651.0439
Zero-point vibrational energy (Hartree): 0.168165
Internal energy at 0 K (Hartree): -403.152047
Internal energy at 298.15 K (Hartree): -403.141348
Enthalpy at 298.15 K (Hartree): -403.140404
Free energy at 298.15 K (Hartree): -403.188917
Heat capacity at 298.15 K (cal/mol K): 38.103
Atomization energy at 0 K (kcal/mol): -1928.4606588
Atomization energy at 298.15 K (kcal/mol): -1939.5223874521
Atomization enthalpy at 298.15 K (kcal/mol): -1950.784291475
Atomization free energy at 298.15 K (kcal/mol): -1795.348429648