Molecule SMILES: CCC1(O)C2OC=NC12
Rotational constants A, B, C (GHz): 2.6669, 1.50776, 1.26204
Dipole moment mu (Debye): 2.2865
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1059.1308
Zero-point vibrational energy (Hartree): 0.147198
Internal energy at 0 K (Hartree): -439.07403
Internal energy at 298.15 K (Hartree): -439.06563
Enthalpy at 298.15 K (Hartree): -439.064686
Free energy at 298.15 K (Hartree): -439.107334
Heat capacity at 298.15 K (cal/mol K): 31.835
Atomization energy at 0 K (kcal/mol): -1743.1710562981
Atomization energy at 298.15 K (kcal/mol): -1753.897695144
Atomization enthalpy at 298.15 K (kcal/mol): -1763.973607157
Atomization free energy at 298.15 K (kcal/mol): -1620.936068152