Molecule SMILES: CC(C)(C)C(=O)C(=N)N
Rotational constants A, B, C (GHz): 2.44691, 1.29805, 1.04748
Dipole moment mu (Debye): 1.9318
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1255.0951
Zero-point vibrational energy (Hartree): 0.180089
Internal energy at 0 K (Hartree): -420.443642
Internal energy at 298.15 K (Hartree): -420.433035
Enthalpy at 298.15 K (Hartree): -420.432091
Free energy at 298.15 K (Hartree): -420.478677
Heat capacity at 298.15 K (cal/mol K): 39.79
Atomization energy at 0 K (kcal/mol): -1962.4923543971
Atomization energy at 298.15 K (kcal/mol): -1974.4997391121
Atomization enthalpy at 298.15 K (kcal/mol): -1986.3546391401
Atomization free energy at 298.15 K (kcal/mol): -1821.2350584251