Molecule SMILES: CC1(CN(C=N1)C=O)C
Rotational constants A, B, C (GHz): 3.88506, 1.00986, 0.97433
Dipole moment mu (Debye): 3.6109
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1292.4637
Zero-point vibrational energy (Hartree): 0.159062
Internal energy at 0 K (Hartree): -419.257202
Internal energy at 298.15 K (Hartree): -419.248143
Enthalpy at 298.15 K (Hartree): -419.247199
Free energy at 298.15 K (Hartree): -419.291838
Heat capacity at 298.15 K (cal/mol K): 33.212
Atomization energy at 0 K (kcal/mol): -1845.842196351
Atomization energy at 298.15 K (kcal/mol): -1857.0438595101
Atomization enthalpy at 298.15 K (kcal/mol): -1867.7127675281
Atomization free energy at 298.15 K (kcal/mol): -1717.70548606