Molecule SMILES: CC1NC(C)(C#C)C1=O
Rotational constants A, B, C (GHz): 2.33613, 1.24844, 1.23258
Dipole moment mu (Debye): 2.5425
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1178.4551
Zero-point vibrational energy (Hartree): 0.1442
Internal energy at 0 K (Hartree): -401.912215
Internal energy at 298.15 K (Hartree): -401.902486
Enthalpy at 298.15 K (Hartree): -401.901542
Free energy at 298.15 K (Hartree): -401.946692
Heat capacity at 298.15 K (cal/mol K): 35.734
Atomization energy at 0 K (kcal/mol): -1778.306540226
Atomization energy at 298.15 K (kcal/mol): -1788.1998471201
Atomization enthalpy at 298.15 K (kcal/mol): -1798.275759133
Atomization free energy at 298.15 K (kcal/mol): -1657.063643809