Molecule SMILES: CC1C(NCC1=O)C#C
Rotational constants A, B, C (GHz): 2.39306, 1.33013, 1.19878
Dipole moment mu (Debye): 2.4935
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1140.6866
Zero-point vibrational energy (Hartree): 0.146884
Internal energy at 0 K (Hartree): -401.93371
Internal energy at 298.15 K (Hartree): -401.924796
Enthalpy at 298.15 K (Hartree): -401.923852
Free energy at 298.15 K (Hartree): -401.9675
Heat capacity at 298.15 K (cal/mol K): 33.335
Atomization energy at 0 K (kcal/mol): -1791.7948461811
Atomization energy at 298.15 K (kcal/mol): -1802.1995729101
Atomization enthalpy at 298.15 K (kcal/mol): -1812.275484923
Atomization free energy at 298.15 K (kcal/mol): -1670.120851081