Molecule SMILES: CC(C1NC1C)C(N)=O
Rotational constants A, B, C (GHz): 2.69493, 1.11456, 0.90408
Dipole moment mu (Debye): 3.8878
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1358.2863
Zero-point vibrational energy (Hartree): 0.182112
Internal energy at 0 K (Hartree): -420.428304
Internal energy at 298.15 K (Hartree): -420.418189
Enthalpy at 298.15 K (Hartree): -420.417245
Free energy at 298.15 K (Hartree): -420.463706
Heat capacity at 298.15 K (cal/mol K): 37.268
Atomization energy at 0 K (kcal/mol): -1952.8676213551
Atomization energy at 298.15 K (kcal/mol): -1965.1837404981
Atomization enthalpy at 298.15 K (kcal/mol): -1977.038640526
Atomization free energy at 298.15 K (kcal/mol): -1811.8406211861