Molecule SMILES: O=CC1(NCC1=O)C#C
Rotational constants A, B, C (GHz): 2.03769, 1.53737, 1.31908
Dipole moment mu (Debye): 4.1178
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1042.3373
Zero-point vibrational energy (Hartree): 0.097368
Internal energy at 0 K (Hartree): -436.637983
Internal energy at 298.15 K (Hartree): -436.629162
Enthalpy at 298.15 K (Hartree): -436.628218
Free energy at 298.15 K (Hartree): -436.672079
Heat capacity at 298.15 K (cal/mol K): 31.185
Atomization energy at 0 K (kcal/mol): -1470.2328792031
Atomization energy at 298.15 K (kcal/mol): -1477.1411257841
Atomization enthalpy at 298.15 K (kcal/mol): -1484.845053777
Atomization free energy at 298.15 K (kcal/mol): -1375.236801729