Molecule SMILES: CC(C)N=C(C=O)N
Rotational constants A, B, C (GHz): 4.52851, 1.05807, 0.97042
Dipole moment mu (Debye): 2.6295
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 1246.5071
Zero-point vibrational energy (Hartree): 0.151716
Internal energy at 0 K (Hartree): -381.146077
Internal energy at 298.15 K (Hartree): -381.136664
Enthalpy at 298.15 K (Hartree): -381.13572
Free energy at 298.15 K (Hartree): -381.180209
Heat capacity at 298.15 K (cal/mol K): 33.792
Atomization energy at 0 K (kcal/mol): -1679.958309674
Atomization energy at 298.15 K (kcal/mol): -1690.048654394
Atomization enthalpy at 298.15 K (kcal/mol): -1700.125193916
Atomization free energy at 298.15 K (kcal/mol): -1560.632453252