Molecule SMILES: O=COCC1NC1C#C
Rotational constants A, B, C (GHz): 3.65512, 0.81586, 0.77696
Dipole moment mu (Debye): 4.5367
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1463.1021
Zero-point vibrational energy (Hartree): 0.122363
Internal energy at 0 K (Hartree): -437.837511
Internal energy at 298.15 K (Hartree): -437.828436
Enthalpy at 298.15 K (Hartree): -437.827492
Free energy at 298.15 K (Hartree): -437.87262
Heat capacity at 298.15 K (cal/mol K): 32.01
Atomization energy at 0 K (kcal/mol): -1595.0958750411
Atomization energy at 298.15 K (kcal/mol): -1603.621839824
Atomization enthalpy at 298.15 K (kcal/mol): -1612.511759827
Atomization free energy at 298.15 K (kcal/mol): -1487.364502412