Molecule SMILES: CC(C)(C)C(=O)NC=N
Rotational constants A, B, C (GHz): 2.92284, 0.97335, 0.87208
Dipole moment mu (Debye): 1.7802
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1443.0194
Zero-point vibrational energy (Hartree): 0.180685
Internal energy at 0 K (Hartree): -420.458887
Internal energy at 298.15 K (Hartree): -420.44828
Enthalpy at 298.15 K (Hartree): -420.447336
Free energy at 298.15 K (Hartree): -420.494734
Heat capacity at 298.15 K (cal/mol K): 38.541
Atomization energy at 0 K (kcal/mol): -1972.0587291021
Atomization energy at 298.15 K (kcal/mol): -1984.0661138171
Atomization enthalpy at 298.15 K (kcal/mol): -1995.9210138451
Atomization free energy at 298.15 K (kcal/mol): -1831.3109704381