Molecule SMILES: CC1(COC(=N1)CO)C
Rotational constants A, B, C (GHz): 2.87686, 1.12895, 0.99432
Dipole moment mu (Debye): 3.0763
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1295.4509
Zero-point vibrational energy (Hartree): 0.169726
Internal energy at 0 K (Hartree): -440.311963
Internal energy at 298.15 K (Hartree): -440.302282
Enthalpy at 298.15 K (Hartree): -440.301338
Free energy at 298.15 K (Hartree): -440.346986
Heat capacity at 298.15 K (cal/mol K): 35.296
Atomization energy at 0 K (kcal/mol): -1892.1335352811
Atomization energy at 298.15 K (kcal/mol): -1903.833440586
Atomization enthalpy at 298.15 K (kcal/mol): -1915.095344609
Atomization free energy at 298.15 K (kcal/mol): -1757.6062733341