Molecule SMILES: CC(CNC=O)C#C
Rotational constants A, B, C (GHz): 3.78888, 1.13212, 1.00325
Dipole moment mu (Debye): 3.625
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1187.4236
Zero-point vibrational energy (Hartree): 0.140293
Internal energy at 0 K (Hartree): -363.858463
Internal energy at 298.15 K (Hartree): -363.8492
Enthalpy at 298.15 K (Hartree): -363.848256
Free energy at 298.15 K (Hartree): -363.893064
Heat capacity at 298.15 K (cal/mol K): 32.596
Atomization energy at 0 K (kcal/mol): -1648.424727406
Atomization energy at 298.15 K (kcal/mol): -1657.721273241
Atomization enthalpy at 298.15 K (kcal/mol): -1667.204816758
Atomization free energy at 298.15 K (kcal/mol): -1536.38676051