Molecule SMILES: CC(C)N=C1COCO1
Rotational constants A, B, C (GHz): 3.903, 0.85883, 0.84196
Dipole moment mu (Debye): 1.2997
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1490.4584
Zero-point vibrational energy (Hartree): 0.170199
Internal energy at 0 K (Hartree): -440.300227
Internal energy at 298.15 K (Hartree): -440.290746
Enthalpy at 298.15 K (Hartree): -440.289802
Free energy at 298.15 K (Hartree): -440.335918
Heat capacity at 298.15 K (cal/mol K): 33.854
Atomization energy at 0 K (kcal/mol): -1884.7690896571
Atomization energy at 298.15 K (kcal/mol): -1896.5944967621
Atomization enthalpy at 298.15 K (kcal/mol): -1907.856400785
Atomization free energy at 298.15 K (kcal/mol): -1750.661003722