Molecule SMILES: N=COCC1CC(=O)C1
Rotational constants A, B, C (GHz): 6.19888, 0.64309, 0.60505
Dipole moment mu (Debye): 3.7388
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1768.6111
Zero-point vibrational energy (Hartree): 0.145471
Internal energy at 0 K (Hartree): -439.086441
Internal energy at 298.15 K (Hartree): -439.077023
Enthalpy at 298.15 K (Hartree): -439.076079
Free energy at 298.15 K (Hartree): -439.123308
Heat capacity at 298.15 K (cal/mol K): 32.544
Atomization energy at 0 K (kcal/mol): -1750.959070497
Atomization energy at 298.15 K (kcal/mol): -1761.046905181
Atomization enthalpy at 298.15 K (kcal/mol): -1771.122817194
Atomization free energy at 298.15 K (kcal/mol): -1630.9598969181