Molecule SMILES: CC1OC=NC(C)C1=O
Rotational constants A, B, C (GHz): 2.06465, 1.82623, 1.20546
Dipole moment mu (Debye): 1.4694
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1080.7727
Zero-point vibrational energy (Hartree): 0.147014
Internal energy at 0 K (Hartree): -439.118445
Internal energy at 298.15 K (Hartree): -439.109524
Enthalpy at 298.15 K (Hartree): -439.108579
Free energy at 298.15 K (Hartree): -439.153728
Heat capacity at 298.15 K (cal/mol K): 32.202
Atomization energy at 0 K (kcal/mol): -1771.0418685331
Atomization energy at 298.15 K (kcal/mol): -1781.4415751901
Atomization enthalpy at 298.15 K (kcal/mol): -1791.516859694
Atomization free energy at 298.15 K (kcal/mol): -1650.0487206981