Molecule SMILES: CC(O)CC(=O)NC=N
Rotational constants A, B, C (GHz): 2.75906, 0.93286, 0.71947
Dipole moment mu (Debye): 3.1985
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1561.09
Zero-point vibrational energy (Hartree): 0.158549
Internal energy at 0 K (Hartree): -456.388161
Internal energy at 298.15 K (Hartree): -456.378262
Enthalpy at 298.15 K (Hartree): -456.377318
Free energy at 298.15 K (Hartree): -456.423456
Heat capacity at 298.15 K (cal/mol K): 35.631
Atomization energy at 0 K (kcal/mol): -1791.3442947191
Atomization energy at 298.15 K (kcal/mol): -1802.0182228091
Atomization enthalpy at 298.15 K (kcal/mol): -1812.6871308271
Atomization free energy at 298.15 K (kcal/mol): -1663.3650891871