Molecule SMILES: COCCC(=N)NC=O
Rotational constants A, B, C (GHz): 6.78683, 0.5789, 0.53877
Dipole moment mu (Debye): 3.4963
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1993.5893
Zero-point vibrational energy (Hartree): 0.15802
Internal energy at 0 K (Hartree): -456.365421
Internal energy at 298.15 K (Hartree): -456.355172
Enthalpy at 298.15 K (Hartree): -456.354228
Free energy at 298.15 K (Hartree): -456.402044
Heat capacity at 298.15 K (cal/mol K): 34.862
Atomization energy at 0 K (kcal/mol): -1777.0747400591
Atomization energy at 298.15 K (kcal/mol): -1787.529039999
Atomization enthalpy at 298.15 K (kcal/mol): -1798.197948017
Atomization free energy at 298.15 K (kcal/mol): -1649.928866479