Molecule SMILES: CC1(OCC(=NC)O1)C
Rotational constants A, B, C (GHz): 2.98943, 1.17387, 1.04664
Dipole moment mu (Debye): 1.8378
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1264.2334
Zero-point vibrational energy (Hartree): 0.168568
Internal energy at 0 K (Hartree): -440.313596
Internal energy at 298.15 K (Hartree): -440.303785
Enthalpy at 298.15 K (Hartree): -440.302841
Free energy at 298.15 K (Hartree): -440.3487
Heat capacity at 298.15 K (cal/mol K): 35.463
Atomization energy at 0 K (kcal/mol): -1893.1582574781
Atomization energy at 298.15 K (kcal/mol): -1904.776586613
Atomization enthalpy at 298.15 K (kcal/mol): -1916.038490636
Atomization free energy at 298.15 K (kcal/mol): -1758.68182376