Molecule SMILES: CC(C)C1N=CNC1=O
Rotational constants A, B, C (GHz): 2.51839, 1.49402, 0.99054
Dipole moment mu (Debye): 2.4507
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1199.5273
Zero-point vibrational energy (Hartree): 0.159645
Internal energy at 0 K (Hartree): -419.266507
Internal energy at 298.15 K (Hartree): -419.257601
Enthalpy at 298.15 K (Hartree): -419.256657
Free energy at 298.15 K (Hartree): -419.300273
Heat capacity at 298.15 K (cal/mol K): 33.219
Atomization energy at 0 K (kcal/mol): -1851.681167596
Atomization energy at 298.15 K (kcal/mol): -1862.9788396321
Atomization enthalpy at 298.15 K (kcal/mol): -1873.6477476501
Atomization free energy at 298.15 K (kcal/mol): -1722.998524475