Molecule SMILES: CC(C)N=C1OCC1O
Rotational constants A, B, C (GHz): 3.09036, 1.01975, 0.94147
Dipole moment mu (Debye): 0.6905
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1361.5992
Zero-point vibrational energy (Hartree): 0.169092
Internal energy at 0 K (Hartree): -440.276408
Internal energy at 298.15 K (Hartree): -440.266388
Enthalpy at 298.15 K (Hartree): -440.265444
Free energy at 298.15 K (Hartree): -440.311916
Heat capacity at 298.15 K (cal/mol K): 35.811
Atomization energy at 0 K (kcal/mol): -1869.822452786
Atomization energy at 298.15 K (kcal/mol): -1881.30963254
Atomization enthalpy at 298.15 K (kcal/mol): -1892.571536563
Atomization free energy at 298.15 K (kcal/mol): -1735.599532704