Molecule SMILES: CCC(C)NC(=N)C=O
Rotational constants A, B, C (GHz): 2.77064, 0.85183, 0.73871
Dipole moment mu (Debye): 3.6824
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1614.7637
Zero-point vibrational energy (Hartree): 0.180351
Internal energy at 0 K (Hartree): -420.429782
Internal energy at 298.15 K (Hartree): -420.419047
Enthalpy at 298.15 K (Hartree): -420.418103
Free energy at 298.15 K (Hartree): -420.466227
Heat capacity at 298.15 K (cal/mol K): 38.133
Atomization energy at 0 K (kcal/mol): -1953.795079657
Atomization energy at 298.15 K (kcal/mol): -1965.72214322
Atomization enthalpy at 298.15 K (kcal/mol): -1977.577043248
Atomization free energy at 298.15 K (kcal/mol): -1813.422571375