Molecule SMILES: CC(C)(C)N=C(C=O)N
Rotational constants A, B, C (GHz): 3.1872, 0.92241, 0.85318
Dipole moment mu (Debye): 2.6345
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1458.2182
Zero-point vibrational energy (Hartree): 0.179206
Internal energy at 0 K (Hartree): -420.431819
Internal energy at 298.15 K (Hartree): -420.421039
Enthalpy at 298.15 K (Hartree): -420.420095
Free energy at 298.15 K (Hartree): -420.467139
Heat capacity at 298.15 K (cal/mol K): 39.866
Atomization energy at 0 K (kcal/mol): -1955.0733154901
Atomization energy at 298.15 K (kcal/mol): -1966.9721411481
Atomization enthalpy at 298.15 K (kcal/mol): -1978.827041176
Atomization free energy at 298.15 K (kcal/mol): -1813.994859583