Molecule SMILES: CC(C)N=COC(=O)N
Rotational constants A, B, C (GHz): 4.5528, 0.62221, 0.62068
Dipole moment mu (Debye): 1.7575
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1885.2356
Zero-point vibrational energy (Hartree): 0.156527
Internal energy at 0 K (Hartree): -456.400093
Internal energy at 298.15 K (Hartree): -456.389467
Enthalpy at 298.15 K (Hartree): -456.388522
Free energy at 298.15 K (Hartree): -456.436758
Heat capacity at 298.15 K (cal/mol K): 37.075
Atomization energy at 0 K (kcal/mol): -1798.8317321071
Atomization energy at 298.15 K (kcal/mol): -1809.049461154
Atomization enthalpy at 298.15 K (kcal/mol): -1819.717741663
Atomization free energy at 298.15 K (kcal/mol): -1671.712213905